REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1jqj_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIRLYPEQLR AQLNEGLRAA YLLLGNDPLL LQESQDAVRQ VAAAQGFEEH DATA SEQUENCE HTFSIDPNTD WNAIFSLCQA MSLFASRQTL LLLLPENGPN AAINEQLLTL DATA SEQUENCE TGLLHDDLLL IVRGNKLSKA QENAAWFTAL ANRSVQVTCQ TPEQAQLPRW DATA SEQUENCE VAARAKQLNL ELDDAANQVL CYCYEGNLLA LAQALERLSL LWPDGKLTLP DATA SEQUENCE RVEQAVNDAA HFTPFHWVDA LLMGKSKRAL HILQQLRLEG SEPVILLRTL DATA SEQUENCE QRELLLLVNL KRQSAHTPLR ALFDKHRVWX XRRGMMGEAL NRLSQTQLRQ DATA SEQUENCE AVQLLTRTEL TLKQDYGQXX XAELEGLSLL LCH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.253 176.300 -0.078 0.000 1.140 1 M CA 0.000 55.238 55.300 -0.103 0.000 0.988 1 M CB 0.000 32.534 32.600 -0.110 0.000 1.302 2 I N 3.373 123.891 120.570 -0.087 0.000 2.330 2 I HA 0.463 4.633 4.170 -0.000 0.000 0.289 2 I C -0.339 175.736 176.117 -0.070 0.000 1.001 2 I CA -0.088 61.171 61.300 -0.070 0.000 1.193 2 I CB 1.442 39.404 38.000 -0.062 0.000 1.345 2 I HN 0.468 nan 8.210 nan 0.000 0.461 3 R N 5.670 126.122 120.500 -0.082 0.000 2.265 3 R HA 0.692 5.032 4.340 -0.000 0.000 0.319 3 R C -1.037 175.151 176.300 -0.187 0.000 1.006 3 R CA -0.859 55.172 56.100 -0.116 0.000 0.880 3 R CB 1.291 31.520 30.300 -0.120 0.000 1.077 3 R HN 0.326 nan 8.270 nan 0.000 0.454 4 L N 2.587 123.693 121.223 -0.195 0.000 2.303 4 L HA 0.499 4.839 4.340 -0.000 0.000 0.256 4 L C -1.210 175.507 176.870 -0.256 0.000 1.034 4 L CA -1.020 53.698 54.840 -0.203 0.000 0.832 4 L CB 1.756 43.796 42.059 -0.030 0.000 1.403 4 L HN 0.487 nan 8.230 nan 0.000 0.419 5 Y N 1.471 121.805 120.300 0.057 0.000 2.393 5 Y HA 0.286 4.836 4.550 -0.000 0.000 0.341 5 Y C -1.508 174.430 175.900 0.063 0.000 0.988 5 Y CA -1.800 56.337 58.100 0.062 0.000 1.078 5 Y CB 1.713 40.208 38.460 0.058 0.000 1.203 5 Y HN 0.532 nan 8.280 nan 0.000 0.453 6 P HA -0.303 nan 4.420 nan 0.000 0.222 6 P C 0.499 177.872 177.300 0.122 0.000 1.154 6 P CA 1.835 65.033 63.100 0.164 0.000 0.874 6 P CB 0.193 31.995 31.700 0.171 0.000 0.787 7 E N -0.613 119.665 120.200 0.131 0.000 2.320 7 E HA -0.004 4.346 4.350 -0.000 0.000 0.234 7 E C 0.605 177.256 176.600 0.085 0.000 1.290 7 E CA 0.218 56.664 56.400 0.077 0.000 1.545 7 E CB -0.359 29.367 29.700 0.043 0.000 1.379 7 E HN 0.402 nan 8.360 nan 0.000 0.437 8 Q N -0.691 119.165 119.800 0.093 0.000 1.891 8 Q HA 0.108 4.447 4.340 -0.000 0.000 0.206 8 Q C 1.385 177.422 176.000 0.062 0.000 0.710 8 Q CA -0.163 55.685 55.803 0.075 0.000 0.840 8 Q CB 0.061 28.851 28.738 0.086 0.000 1.211 8 Q HN 0.170 nan 8.270 nan 0.000 0.424 9 L N 1.917 123.181 121.223 0.069 0.000 1.943 9 L HA -0.148 4.191 4.340 -0.000 0.000 0.215 9 L C 2.083 178.975 176.870 0.036 0.000 1.074 9 L CA 2.093 56.969 54.840 0.061 0.000 0.759 9 L CB -0.364 41.725 42.059 0.049 0.000 0.888 9 L HN 0.042 nan 8.230 nan 0.000 0.433 10 R N -0.547 119.962 120.500 0.016 0.000 2.198 10 R HA -0.262 4.078 4.340 -0.000 0.000 0.258 10 R C 2.064 178.373 176.300 0.015 0.000 1.173 10 R CA 1.505 57.607 56.100 0.003 0.000 0.991 10 R CB -0.724 29.576 30.300 -0.001 0.000 0.879 10 R HN 0.661 nan 8.270 nan 0.000 0.460 11 A N 0.731 123.566 122.820 0.025 0.000 1.823 11 A HA -0.101 4.219 4.320 -0.000 0.000 0.214 11 A C 1.433 179.039 177.584 0.037 0.000 1.225 11 A CA 0.784 52.837 52.037 0.027 0.000 0.604 11 A CB -0.258 18.759 19.000 0.028 0.000 0.878 11 A HN 0.166 nan 8.150 nan 0.000 0.450 12 Q N -0.539 119.289 119.800 0.047 0.000 2.486 12 Q HA 0.049 4.389 4.340 -0.000 0.000 0.211 12 Q C 0.420 176.476 176.000 0.094 0.000 0.949 12 Q CA 0.436 56.275 55.803 0.060 0.000 0.998 12 Q CB -0.054 28.718 28.738 0.056 0.000 1.004 12 Q HN 0.503 nan 8.270 nan 0.000 0.531 13 L N -1.290 119.976 121.223 0.070 0.000 3.076 13 L HA 0.221 4.561 4.340 -0.000 0.000 0.271 13 L C 1.013 177.908 176.870 0.041 0.000 1.152 13 L CA 0.538 55.415 54.840 0.063 0.000 0.996 13 L CB 0.514 42.570 42.059 -0.005 0.000 1.453 13 L HN -0.073 nan 8.230 nan 0.000 0.571 14 N N -0.162 118.560 118.700 0.037 0.000 2.402 14 N HA 0.005 4.745 4.740 -0.000 0.000 0.174 14 N C 1.371 176.904 175.510 0.038 0.000 1.027 14 N CA 0.840 53.909 53.050 0.032 0.000 0.891 14 N CB 0.324 38.824 38.487 0.023 0.000 1.016 14 N HN 0.343 nan 8.380 nan 0.000 0.439 15 E N -0.590 119.635 120.200 0.041 0.000 2.150 15 E HA 0.108 4.458 4.350 -0.000 0.000 0.193 15 E C 0.246 176.875 176.600 0.048 0.000 0.985 15 E CA 0.681 57.105 56.400 0.039 0.000 0.814 15 E CB 0.108 29.829 29.700 0.035 0.000 0.752 15 E HN 0.257 nan 8.360 nan 0.000 0.466 16 G N 0.369 109.208 108.800 0.064 0.000 2.146 16 G HA2 0.199 4.159 3.960 -0.000 0.000 0.261 16 G HA3 0.199 4.159 3.960 -0.000 0.000 0.261 16 G C -1.365 173.600 174.900 0.110 0.000 1.745 16 G CA -1.116 44.030 45.100 0.077 0.000 0.905 16 G HN -0.075 nan 8.290 nan 0.000 0.746 17 L N 1.665 122.967 121.223 0.131 0.000 2.540 17 L HA 0.394 4.734 4.340 -0.000 0.000 0.276 17 L C 1.373 178.342 176.870 0.166 0.000 1.212 17 L CA 0.276 55.229 54.840 0.187 0.000 0.893 17 L CB 0.383 42.536 42.059 0.157 0.000 1.138 17 L HN 0.757 nan 8.230 nan 0.000 0.491 18 R N 2.286 122.890 120.500 0.174 0.000 2.650 18 R HA 0.543 4.883 4.340 -0.000 0.000 0.232 18 R C 0.795 177.096 176.300 0.002 0.000 1.247 18 R CA 0.707 56.791 56.100 -0.026 0.000 1.061 18 R CB 0.266 30.390 30.300 -0.294 0.000 1.279 18 R HN 0.685 nan 8.270 nan 0.000 0.549 19 A N -0.750 122.024 122.820 -0.077 0.000 2.115 19 A HA 0.538 4.858 4.320 -0.000 0.000 0.211 19 A C -0.037 177.532 177.584 -0.024 0.000 1.169 19 A CA 0.921 52.948 52.037 -0.017 0.000 0.787 19 A CB 0.090 19.078 19.000 -0.020 0.000 0.858 19 A HN 0.570 nan 8.150 nan 0.000 0.474 20 A N -1.407 121.327 122.820 -0.145 0.000 2.574 20 A HA 0.677 4.997 4.320 -0.000 0.000 0.297 20 A C -1.774 175.618 177.584 -0.320 0.000 1.062 20 A CA -0.409 51.578 52.037 -0.084 0.000 0.686 20 A CB 0.735 19.714 19.000 -0.035 0.000 1.285 20 A HN 0.229 nan 8.150 nan 0.000 0.403 21 Y N 0.969 121.277 120.300 0.014 0.000 2.391 21 Y HA 0.594 5.143 4.550 -0.000 0.000 0.341 21 Y C -0.607 175.327 175.900 0.058 0.000 0.965 21 Y CA -0.929 57.182 58.100 0.019 0.000 1.067 21 Y CB 2.169 40.629 38.460 0.000 0.000 1.199 21 Y HN 0.426 nan 8.280 nan 0.000 0.450 22 L N 5.465 126.783 121.223 0.158 0.000 2.318 22 L HA 0.423 4.763 4.340 -0.000 0.000 0.277 22 L C -0.776 176.199 176.870 0.175 0.000 1.008 22 L CA -0.812 54.138 54.840 0.183 0.000 0.846 22 L CB 0.862 43.041 42.059 0.199 0.000 1.220 22 L HN 0.577 nan 8.230 nan 0.000 0.423 23 L N 5.027 126.347 121.223 0.162 0.000 2.288 23 L HA 0.413 4.753 4.340 -0.000 0.000 0.283 23 L C -0.664 176.278 176.870 0.120 0.000 1.072 23 L CA -0.422 54.496 54.840 0.130 0.000 0.862 23 L CB 0.685 42.804 42.059 0.101 0.000 1.245 23 L HN 0.238 nan 8.230 nan 0.000 0.432 24 L N 3.324 124.621 121.223 0.124 0.000 2.305 24 L HA 0.908 5.248 4.340 -0.000 0.000 0.284 24 L C 0.482 177.406 176.870 0.090 0.000 1.013 24 L CA -0.351 54.557 54.840 0.112 0.000 0.819 24 L CB 0.840 42.977 42.059 0.129 0.000 1.227 24 L HN 0.659 nan 8.230 nan 0.000 0.417 25 G N 2.662 111.502 108.800 0.067 0.000 2.328 25 G HA2 0.204 4.164 3.960 -0.000 0.000 0.295 25 G HA3 0.204 4.164 3.960 -0.000 0.000 0.295 25 G C -0.083 174.831 174.900 0.023 0.000 1.413 25 G CA -0.280 44.849 45.100 0.048 0.000 0.817 25 G HN 0.475 nan 8.290 nan 0.000 0.546 26 N N -0.528 118.175 118.700 0.004 0.000 2.356 26 N HA 0.059 4.799 4.740 -0.000 0.000 0.178 26 N C 0.029 175.519 175.510 -0.033 0.000 1.075 26 N CA 0.284 53.325 53.050 -0.015 0.000 0.889 26 N CB 0.510 38.984 38.487 -0.022 0.000 0.999 26 N HN 0.455 nan 8.380 nan 0.000 0.464 27 D N 1.955 122.333 120.400 -0.038 0.000 2.317 27 D HA 0.121 4.761 4.640 -0.000 0.000 0.252 27 D C -1.473 174.801 176.300 -0.043 0.000 1.174 27 D CA -1.766 52.196 54.000 -0.063 0.000 0.866 27 D CB 2.038 42.783 40.800 -0.092 0.000 1.127 27 D HN 0.055 nan 8.370 nan 0.000 0.467 28 P HA -0.111 nan 4.420 nan 0.000 0.222 28 P C 1.656 178.938 177.300 -0.029 0.000 1.153 28 P CA 0.198 63.275 63.100 -0.038 0.000 0.798 28 P CB 0.654 32.326 31.700 -0.047 0.000 0.796 29 L N 0.039 121.240 121.223 -0.037 0.000 2.007 29 L HA -0.066 4.273 4.340 -0.000 0.000 0.205 29 L C 2.685 179.570 176.870 0.025 0.000 1.073 29 L CA 1.581 56.416 54.840 -0.007 0.000 0.744 29 L CB -1.416 40.639 42.059 -0.008 0.000 0.898 29 L HN -0.227 nan 8.230 nan 0.000 0.435 30 L N -0.930 120.312 121.223 0.031 0.000 2.043 30 L HA -0.295 4.045 4.340 -0.000 0.000 0.212 30 L C 2.599 179.499 176.870 0.049 0.000 1.075 30 L CA 1.559 56.439 54.840 0.068 0.000 0.752 30 L CB -0.911 41.187 42.059 0.065 0.000 0.891 30 L HN 0.372 nan 8.230 nan 0.000 0.432 31 L N -0.653 120.586 121.223 0.028 0.000 1.994 31 L HA -0.249 4.090 4.340 -0.000 0.000 0.208 31 L C 2.701 179.578 176.870 0.013 0.000 1.071 31 L CA 1.377 56.233 54.840 0.026 0.000 0.745 31 L CB -0.519 41.549 42.059 0.016 0.000 0.892 31 L HN 0.286 nan 8.230 nan 0.000 0.431 32 Q N 0.301 120.102 119.800 0.002 0.000 2.124 32 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 32 Q C 1.982 177.975 176.000 -0.011 0.000 0.977 32 Q CA 1.612 57.408 55.803 -0.012 0.000 0.850 32 Q CB 0.044 28.772 28.738 -0.016 0.000 0.901 32 Q HN 0.435 nan 8.270 nan 0.000 0.429 33 E N -0.869 119.337 120.200 0.010 0.000 2.028 33 E HA -0.132 4.217 4.350 -0.000 0.000 0.191 33 E C 2.137 178.734 176.600 -0.004 0.000 0.988 33 E CA 1.261 57.668 56.400 0.012 0.000 0.799 33 E CB -0.132 29.596 29.700 0.047 0.000 0.755 33 E HN 0.249 nan 8.360 nan 0.000 0.447 34 S N 1.363 117.069 115.700 0.011 0.000 2.374 34 S HA -0.235 4.235 4.470 -0.000 0.000 0.227 34 S C 2.071 176.641 174.600 -0.050 0.000 1.037 34 S CA 1.706 59.903 58.200 -0.005 0.000 1.024 34 S CB -0.343 62.876 63.200 0.033 0.000 0.861 34 S HN 0.394 nan 8.310 nan 0.000 0.456 35 Q N 0.446 120.220 119.800 -0.043 0.000 2.437 35 Q HA -0.118 4.222 4.340 -0.000 0.000 0.210 35 Q C 0.605 176.538 176.000 -0.113 0.000 0.972 35 Q CA 1.251 57.008 55.803 -0.077 0.000 0.903 35 Q CB -0.157 28.550 28.738 -0.053 0.000 0.967 35 Q HN 0.377 nan 8.270 nan 0.000 0.486 36 D N 1.206 121.552 120.400 -0.090 0.000 2.201 36 D HA 0.062 4.702 4.640 -0.000 0.000 0.209 36 D C 1.961 178.201 176.300 -0.100 0.000 0.961 36 D CA 1.226 55.168 54.000 -0.098 0.000 0.861 36 D CB -0.192 40.567 40.800 -0.068 0.000 0.997 36 D HN 0.353 nan 8.370 nan 0.000 0.486 37 A N 1.133 123.901 122.820 -0.086 0.000 1.903 37 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 37 A C 2.488 179.989 177.584 -0.139 0.000 1.191 37 A CA 1.736 53.720 52.037 -0.088 0.000 0.638 37 A CB -0.932 18.026 19.000 -0.071 0.000 0.823 37 A HN 0.134 nan 8.150 nan 0.000 0.451 38 V N 0.155 119.944 119.914 -0.210 0.000 2.216 38 V HA -0.303 3.817 4.120 -0.000 0.000 0.242 38 V C 2.530 178.483 176.094 -0.235 0.000 1.042 38 V CA 2.350 64.456 62.300 -0.322 0.000 0.991 38 V CB -0.935 30.605 31.823 -0.471 0.000 0.633 38 V HN 0.603 nan 8.190 nan 0.000 0.449 39 R N -0.093 120.281 120.500 -0.210 0.000 2.261 39 R HA -0.224 4.115 4.340 -0.000 0.000 0.236 39 R C 2.250 178.502 176.300 -0.081 0.000 1.141 39 R CA 1.473 57.470 56.100 -0.173 0.000 1.001 39 R CB -0.372 29.731 30.300 -0.329 0.000 0.866 39 R HN 0.679 nan 8.270 nan 0.000 0.468 40 Q N 1.009 120.759 119.800 -0.084 0.000 1.961 40 Q HA -0.110 4.230 4.340 -0.000 0.000 0.197 40 Q C 2.135 178.131 176.000 -0.006 0.000 0.977 40 Q CA 1.465 57.248 55.803 -0.034 0.000 0.830 40 Q CB 0.006 28.718 28.738 -0.044 0.000 0.896 40 Q HN 0.164 nan 8.270 nan 0.000 0.437 41 V N 1.895 121.790 119.914 -0.032 0.000 2.277 41 V HA -0.370 3.749 4.120 -0.000 0.000 0.253 41 V C 2.507 178.622 176.094 0.035 0.000 1.067 41 V CA 2.153 64.448 62.300 -0.008 0.000 1.047 41 V CB -1.349 30.452 31.823 -0.038 0.000 0.649 41 V HN 0.576 nan 8.190 nan 0.000 0.447 42 A N 0.064 122.882 122.820 -0.004 0.000 1.841 42 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 42 A C 2.471 180.216 177.584 0.268 0.000 1.199 42 A CA 2.438 54.510 52.037 0.060 0.000 0.621 42 A CB -1.188 17.673 19.000 -0.231 0.000 0.835 42 A HN 0.702 nan 8.150 nan 0.000 0.445 43 A N -0.574 122.377 122.820 0.219 0.000 2.104 43 A HA 0.109 4.429 4.320 -0.000 0.000 0.223 43 A C 1.822 179.507 177.584 0.167 0.000 1.164 43 A CA 1.885 54.067 52.037 0.242 0.000 0.659 43 A CB -0.850 18.277 19.000 0.212 0.000 0.808 43 A HN 1.340 nan 8.150 nan 0.000 0.465 44 A N -1.305 121.596 122.820 0.135 0.000 3.163 44 A HA 0.504 4.823 4.320 -0.000 0.000 0.283 44 A C 0.595 178.243 177.584 0.107 0.000 1.412 44 A CA -0.018 52.075 52.037 0.093 0.000 1.053 44 A CB -0.291 18.747 19.000 0.062 0.000 1.082 44 A HN 0.525 nan 8.150 nan 0.000 0.639 45 Q N -1.356 118.529 119.800 0.142 0.000 1.924 45 Q HA 0.219 4.558 4.340 -0.000 0.000 0.207 45 Q C 0.730 176.735 176.000 0.008 0.000 0.831 45 Q CA 0.356 56.230 55.803 0.118 0.000 0.940 45 Q CB 0.604 29.474 28.738 0.221 0.000 1.263 45 Q HN 1.124 nan 8.270 nan 0.000 0.397 46 G N 0.533 109.328 108.800 -0.008 0.000 2.213 46 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.236 46 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.236 46 G C -0.066 174.738 174.900 -0.161 0.000 0.991 46 G CA -0.437 44.590 45.100 -0.121 0.000 0.629 46 G HN 0.323 nan 8.290 nan 0.000 0.517 47 F N 2.411 122.367 119.950 0.010 0.000 2.679 47 F HA 0.376 4.903 4.527 -0.000 0.000 0.351 47 F C 1.662 177.384 175.800 -0.131 0.000 1.279 47 F CA 0.755 58.734 58.000 -0.033 0.000 1.227 47 F CB 0.344 39.362 39.000 0.030 0.000 1.623 47 F HN 0.482 nan 8.300 nan 0.000 0.666 48 E N 0.351 120.534 120.200 -0.029 0.000 2.472 48 E HA 0.011 4.361 4.350 -0.000 0.000 0.196 48 E C 0.254 176.717 176.600 -0.228 0.000 1.033 48 E CA -0.014 56.337 56.400 -0.082 0.000 0.886 48 E CB 0.283 29.978 29.700 -0.009 0.000 0.944 48 E HN 0.579 nan 8.360 nan 0.000 0.492 49 E N 0.715 120.744 120.200 -0.284 0.000 2.166 49 E HA 0.202 4.552 4.350 -0.000 0.000 0.275 49 E C -1.121 175.202 176.600 -0.461 0.000 0.941 49 E CA -0.675 55.576 56.400 -0.247 0.000 0.784 49 E CB 0.786 30.490 29.700 0.006 0.000 1.115 49 E HN 0.237 nan 8.360 nan 0.000 0.399 50 H N 2.399 121.382 119.070 -0.145 0.000 2.895 50 H HA 0.461 5.016 4.556 -0.000 0.000 0.373 50 H C -0.775 174.259 175.328 -0.489 0.000 1.174 50 H CA -0.644 55.312 56.048 -0.153 0.000 1.144 50 H CB 1.597 31.301 29.762 -0.097 0.000 1.793 50 H HN 0.540 nan 8.280 nan 0.000 0.551 51 H N 0.705 119.883 119.070 0.180 0.000 3.038 51 H HA 0.297 4.853 4.556 -0.000 0.000 0.362 51 H C -0.802 174.543 175.328 0.029 0.000 1.167 51 H CA -0.429 55.656 56.048 0.060 0.000 1.197 51 H CB 2.381 32.246 29.762 0.172 0.000 1.840 51 H HN 0.493 nan 8.280 nan 0.000 0.540 52 T N 3.170 117.674 114.554 -0.084 0.000 2.861 52 T HA 0.563 4.913 4.350 -0.000 0.000 0.287 52 T C -0.725 173.769 174.700 -0.343 0.000 1.003 52 T CA -0.535 61.518 62.100 -0.079 0.000 0.977 52 T CB 0.902 69.718 68.868 -0.088 0.000 0.996 52 T HN 0.204 nan 8.240 nan 0.000 0.448 53 F N 0.723 120.633 119.950 -0.068 0.000 2.588 53 F HA 0.586 5.113 4.527 -0.000 0.000 0.314 53 F C 0.370 176.074 175.800 -0.161 0.000 1.069 53 F CA -0.961 56.953 58.000 -0.142 0.000 0.931 53 F CB 2.124 40.984 39.000 -0.234 0.000 1.260 53 F HN 0.375 nan 8.300 nan 0.000 0.465 54 S N 3.238 118.938 115.700 0.000 0.000 2.442 54 S HA 0.542 5.012 4.470 -0.000 0.000 0.297 54 S C -0.620 173.904 174.600 -0.126 0.000 1.131 54 S CA -0.568 57.597 58.200 -0.058 0.000 1.092 54 S CB 0.825 63.986 63.200 -0.065 0.000 0.998 54 S HN 0.244 nan 8.310 nan 0.000 0.478 55 I N 5.324 125.820 120.570 -0.125 0.000 2.291 55 I HA 0.362 4.532 4.170 -0.000 0.000 0.292 55 I C 0.136 176.217 176.117 -0.060 0.000 1.064 55 I CA -0.347 60.859 61.300 -0.156 0.000 1.269 55 I CB -0.317 37.642 38.000 -0.067 0.000 1.418 55 I HN 0.710 nan 8.210 nan 0.000 0.485 56 D N 8.371 128.733 120.400 -0.063 0.000 3.009 56 D HA 0.445 5.085 4.640 -0.000 0.000 0.318 56 D C -2.658 173.653 176.300 0.018 0.000 1.273 56 D CA -1.009 52.982 54.000 -0.015 0.000 1.001 56 D CB 0.573 41.353 40.800 -0.033 0.000 1.411 56 D HN 0.155 nan 8.370 nan 0.000 0.577 57 P HA 0.261 nan 4.420 nan 0.000 0.255 57 P C -0.387 176.931 177.300 0.029 0.000 1.427 57 P CA 0.086 63.213 63.100 0.045 0.000 0.863 57 P CB 0.011 31.730 31.700 0.033 0.000 1.444 58 N N -1.126 117.569 118.700 -0.009 0.000 2.113 58 N HA 0.021 4.761 4.740 -0.000 0.000 0.223 58 N C -0.109 175.346 175.510 -0.092 0.000 1.310 58 N CA 0.176 53.209 53.050 -0.028 0.000 0.896 58 N CB 0.371 38.839 38.487 -0.033 0.000 1.097 58 N HN -0.022 nan 8.380 nan 0.000 0.507 59 T N 2.284 116.719 114.554 -0.198 0.000 2.704 59 T HA -0.108 4.242 4.350 -0.000 0.000 0.271 59 T C 0.386 174.810 174.700 -0.461 0.000 1.000 59 T CA 0.551 62.356 62.100 -0.491 0.000 1.216 59 T CB 0.221 68.439 68.868 -1.084 0.000 0.961 59 T HN 0.041 nan 8.240 nan 0.000 0.515 60 D N 2.816 123.044 120.400 -0.286 0.000 2.745 60 D HA 0.011 4.651 4.640 -0.000 0.000 0.229 60 D C 0.649 176.803 176.300 -0.244 0.000 1.088 60 D CA -0.644 53.262 54.000 -0.155 0.000 1.054 60 D CB -0.337 40.424 40.800 -0.064 0.000 1.132 60 D HN 0.659 nan 8.370 nan 0.000 0.464 61 W N 1.211 122.328 121.300 -0.306 0.000 2.279 61 W HA -0.283 4.377 4.660 -0.000 0.000 0.298 61 W C 2.114 178.247 176.519 -0.644 0.000 1.228 61 W CA 0.493 57.469 57.345 -0.615 0.000 1.230 61 W CB -0.446 28.653 29.460 -0.602 0.000 1.138 61 W HN 0.286 nan 8.180 nan 0.000 0.532 62 N N 0.406 119.078 118.700 -0.047 0.000 2.000 62 N HA -0.235 4.504 4.740 -0.000 0.000 0.198 62 N C 1.897 177.390 175.510 -0.027 0.000 1.057 62 N CA 2.316 55.396 53.050 0.049 0.000 0.858 62 N CB -1.288 37.240 38.487 0.067 0.000 1.057 62 N HN 0.155 nan 8.380 nan 0.000 0.423 63 A N 1.675 124.455 122.820 -0.067 0.000 1.915 63 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 63 A C 2.425 179.902 177.584 -0.177 0.000 1.198 63 A CA 1.674 53.674 52.037 -0.063 0.000 0.647 63 A CB -1.014 17.991 19.000 0.009 0.000 0.825 63 A HN 0.371 nan 8.150 nan 0.000 0.456 64 I N -1.756 118.527 120.570 -0.478 0.000 2.127 64 I HA -0.299 3.871 4.170 -0.000 0.000 0.241 64 I C 2.473 178.489 176.117 -0.169 0.000 1.075 64 I CA 1.798 62.703 61.300 -0.657 0.000 1.334 64 I CB -0.562 36.870 38.000 -0.946 0.000 1.040 64 I HN 0.424 nan 8.210 nan 0.000 0.405 65 F N 0.288 120.203 119.950 -0.059 0.000 2.051 65 F HA -0.287 4.240 4.527 -0.000 0.000 0.296 65 F C 3.075 178.875 175.800 0.000 0.000 1.122 65 F CA 1.258 59.258 58.000 0.001 0.000 1.201 65 F CB -0.624 38.393 39.000 0.028 0.000 0.978 65 F HN 0.051 nan 8.300 nan 0.000 0.472 66 S N 0.813 116.630 115.700 0.195 0.000 2.392 66 S HA -0.225 4.244 4.470 -0.000 0.000 0.232 66 S C 2.084 176.729 174.600 0.075 0.000 1.041 66 S CA 1.117 59.380 58.200 0.104 0.000 1.026 66 S CB -0.590 62.650 63.200 0.066 0.000 0.845 66 S HN 0.309 nan 8.310 nan 0.000 0.465 67 L N 1.398 122.650 121.223 0.048 0.000 1.989 67 L HA -0.132 4.207 4.340 -0.000 0.000 0.211 67 L C 2.534 179.463 176.870 0.098 0.000 1.071 67 L CA 2.385 57.238 54.840 0.023 0.000 0.749 67 L CB -1.770 40.263 42.059 -0.044 0.000 0.890 67 L HN 0.528 nan 8.230 nan 0.000 0.431 68 C N 0.076 119.463 119.300 0.145 0.000 2.413 68 C HA -0.168 4.292 4.460 -0.000 0.000 0.276 68 C C 2.470 177.620 174.990 0.268 0.000 1.248 68 C CA 0.327 59.483 59.018 0.230 0.000 1.742 68 C CB -1.068 26.809 27.740 0.228 0.000 2.017 68 C HN 0.575 nan 8.230 nan 0.000 0.481 69 Q N 0.669 120.556 119.800 0.144 0.000 2.515 69 Q HA 0.246 4.586 4.340 -0.000 0.000 0.212 69 Q C 0.815 176.827 176.000 0.021 0.000 0.970 69 Q CA 0.381 56.217 55.803 0.054 0.000 0.941 69 Q CB -0.466 28.293 28.738 0.035 0.000 0.998 69 Q HN 0.750 nan 8.270 nan 0.000 0.518 70 A N 0.628 123.486 122.820 0.064 0.000 2.302 70 A HA 0.586 4.906 4.320 -0.000 0.000 0.285 70 A C -0.030 177.568 177.584 0.024 0.000 1.105 70 A CA -0.277 51.781 52.037 0.035 0.000 0.816 70 A CB 0.604 19.631 19.000 0.045 0.000 1.067 70 A HN 0.218 nan 8.150 nan 0.000 0.489 71 M N 1.676 121.270 119.600 -0.008 0.000 2.311 71 M HA 0.268 4.748 4.480 -0.000 0.000 0.325 71 M C 0.185 176.461 176.300 -0.039 0.000 1.061 71 M CA -0.303 54.983 55.300 -0.024 0.000 0.957 71 M CB 1.958 34.528 32.600 -0.050 0.000 1.646 71 M HN 0.753 nan 8.290 nan 0.000 0.434 72 S N 1.881 117.561 115.700 -0.034 0.000 2.564 72 S HA 0.244 4.713 4.470 -0.000 0.000 0.278 72 S C 0.921 175.410 174.600 -0.184 0.000 1.333 72 S CA -0.426 57.727 58.200 -0.078 0.000 1.048 72 S CB 0.550 63.739 63.200 -0.017 0.000 0.900 72 S HN 0.795 nan 8.310 nan 0.000 0.505 73 L N 3.723 124.707 121.223 -0.397 0.000 2.395 73 L HA 0.162 4.502 4.340 -0.000 0.000 0.218 73 L C 0.103 176.575 176.870 -0.665 0.000 1.130 73 L CA 0.844 55.322 54.840 -0.603 0.000 0.826 73 L CB -0.097 41.420 42.059 -0.903 0.000 0.941 73 L HN 0.750 nan 8.230 nan 0.000 0.451 74 F N -1.273 118.676 119.950 -0.002 0.000 2.850 74 F HA 0.385 4.911 4.527 -0.000 0.000 0.329 74 F C 1.336 177.125 175.800 -0.017 0.000 1.182 74 F CA -0.017 57.978 58.000 -0.009 0.000 1.270 74 F CB 0.073 39.069 39.000 -0.008 0.000 0.979 74 F HN -0.049 nan 8.300 nan 0.000 0.506 75 A N 0.618 123.462 122.820 0.041 0.000 2.739 75 A HA -0.289 4.030 4.320 -0.000 0.000 0.295 75 A C 0.917 178.506 177.584 0.009 0.000 1.477 75 A CA 0.998 53.043 52.037 0.014 0.000 0.931 75 A CB -2.317 16.690 19.000 0.012 0.000 0.959 75 A HN 0.525 nan 8.150 nan 0.000 0.555 76 S N 0.113 115.839 115.700 0.043 0.000 2.523 76 S HA 0.588 5.058 4.470 -0.000 0.000 0.275 76 S C 0.442 175.019 174.600 -0.038 0.000 1.281 76 S CA -0.760 57.441 58.200 0.002 0.000 1.050 76 S CB 1.054 64.289 63.200 0.058 0.000 0.937 76 S HN 0.559 nan 8.310 nan 0.000 0.492 77 R N 1.809 122.210 120.500 -0.166 0.000 2.801 77 R HA 0.246 4.585 4.340 -0.000 0.000 0.273 77 R C 0.356 176.679 176.300 0.039 0.000 1.080 77 R CA -0.326 55.645 56.100 -0.216 0.000 1.197 77 R CB 0.101 29.855 30.300 -0.908 0.000 1.109 77 R HN 0.902 nan 8.270 nan 0.000 0.535 78 Q N -0.668 119.293 119.800 0.268 0.000 2.421 78 Q HA 0.447 4.787 4.340 -0.000 0.000 0.280 78 Q C -1.299 174.915 176.000 0.357 0.000 1.085 78 Q CA -0.900 55.077 55.803 0.290 0.000 0.807 78 Q CB 2.180 31.053 28.738 0.225 0.000 1.405 78 Q HN 0.351 nan 8.270 nan 0.000 0.419 79 T N 1.655 116.365 114.554 0.260 0.000 2.895 79 T HA 0.633 4.983 4.350 -0.000 0.000 0.283 79 T C -1.451 173.416 174.700 0.279 0.000 1.014 79 T CA -0.623 61.634 62.100 0.262 0.000 1.037 79 T CB 0.965 70.100 68.868 0.445 0.000 1.006 79 T HN 0.509 nan 8.240 nan 0.000 0.468 80 L N 4.248 125.597 121.223 0.211 0.000 2.446 80 L HA 0.686 5.026 4.340 -0.000 0.000 0.268 80 L C -1.590 175.387 176.870 0.179 0.000 0.975 80 L CA -0.757 54.226 54.840 0.238 0.000 0.848 80 L CB 1.389 43.571 42.059 0.205 0.000 1.225 80 L HN 0.514 nan 8.230 nan 0.000 0.410 81 L N 5.195 126.525 121.223 0.178 0.000 2.295 81 L HA 0.663 5.003 4.340 -0.000 0.000 0.285 81 L C -1.487 175.461 176.870 0.130 0.000 1.035 81 L CA -0.168 54.740 54.840 0.114 0.000 0.806 81 L CB 1.397 43.489 42.059 0.054 0.000 1.214 81 L HN 0.569 nan 8.230 nan 0.000 0.426 82 L N 5.957 127.234 121.223 0.089 0.000 2.333 82 L HA 0.490 4.830 4.340 -0.000 0.000 0.280 82 L C -0.784 176.103 176.870 0.028 0.000 1.004 82 L CA -0.156 54.718 54.840 0.058 0.000 0.820 82 L CB 1.743 43.818 42.059 0.026 0.000 1.247 82 L HN 0.517 nan 8.230 nan 0.000 0.416 83 L N 5.152 126.380 121.223 0.008 0.000 2.270 83 L HA 0.406 4.746 4.340 -0.000 0.000 0.286 83 L C -0.056 176.803 176.870 -0.018 0.000 1.059 83 L CA -0.360 54.477 54.840 -0.005 0.000 0.839 83 L CB 0.454 42.503 42.059 -0.016 0.000 1.221 83 L HN 0.425 nan 8.230 nan 0.000 0.431 84 L N 5.240 126.460 121.223 -0.006 0.000 2.473 84 L HA 0.218 4.558 4.340 -0.000 0.000 0.268 84 L C -1.594 175.274 176.870 -0.003 0.000 1.215 84 L CA -1.507 53.329 54.840 -0.007 0.000 0.823 84 L CB 0.148 42.211 42.059 0.008 0.000 1.099 84 L HN 0.374 nan 8.230 nan 0.000 0.483 85 P HA 0.067 nan 4.420 nan 0.000 0.272 85 P C -0.170 177.133 177.300 0.005 0.000 1.240 85 P CA -0.373 62.727 63.100 0.000 0.000 0.791 85 P CB 0.761 32.466 31.700 0.008 0.000 0.978 86 E N 1.207 121.407 120.200 -0.000 0.000 2.065 86 E HA -0.256 4.093 4.350 -0.000 0.000 0.201 86 E C 1.779 178.383 176.600 0.007 0.000 1.016 86 E CA 2.096 58.496 56.400 -0.000 0.000 0.818 86 E CB -0.935 28.761 29.700 -0.007 0.000 0.749 86 E HN 0.565 nan 8.360 nan 0.000 0.453 87 N N 0.317 119.022 118.700 0.009 0.000 2.039 87 N HA -0.047 4.693 4.740 -0.000 0.000 0.193 87 N C 1.133 176.657 175.510 0.023 0.000 1.044 87 N CA 1.709 54.767 53.050 0.013 0.000 0.847 87 N CB -0.365 38.130 38.487 0.013 0.000 1.030 87 N HN 0.278 nan 8.380 nan 0.000 0.422 88 G N -0.568 108.249 108.800 0.029 0.000 2.356 88 G HA2 0.148 4.108 3.960 -0.000 0.000 0.288 88 G HA3 0.148 4.108 3.960 -0.000 0.000 0.288 88 G C -3.246 171.681 174.900 0.045 0.000 1.302 88 G CA -0.734 44.392 45.100 0.045 0.000 0.887 88 G HN 0.137 nan 8.290 nan 0.000 0.521 89 P HA 0.088 nan 4.420 nan 0.000 0.265 89 P C 0.251 177.581 177.300 0.051 0.000 1.222 89 P CA 0.183 63.306 63.100 0.038 0.000 0.767 89 P CB 0.414 32.162 31.700 0.080 0.000 0.801 90 N N 2.475 121.197 118.700 0.036 0.000 2.229 90 N HA 0.062 4.802 4.740 -0.000 0.000 0.242 90 N C 1.465 176.996 175.510 0.035 0.000 1.327 90 N CA -0.092 52.980 53.050 0.037 0.000 0.896 90 N CB 0.426 38.937 38.487 0.040 0.000 1.129 90 N HN 0.322 nan 8.380 nan 0.000 0.490 91 A N 0.134 122.972 122.820 0.029 0.000 1.930 91 A HA 0.091 4.411 4.320 -0.000 0.000 0.215 91 A C 1.984 179.572 177.584 0.007 0.000 1.176 91 A CA 1.393 53.445 52.037 0.026 0.000 0.632 91 A CB -0.800 18.212 19.000 0.021 0.000 0.819 91 A HN 0.724 nan 8.150 nan 0.000 0.445 92 A N -0.067 122.752 122.820 -0.002 0.000 1.930 92 A HA 0.102 4.422 4.320 -0.000 0.000 0.215 92 A C 1.881 179.411 177.584 -0.090 0.000 1.176 92 A CA 1.175 53.192 52.037 -0.034 0.000 0.632 92 A CB -0.375 18.618 19.000 -0.010 0.000 0.819 92 A HN 0.343 nan 8.150 nan 0.000 0.445 93 I N 1.370 121.913 120.570 -0.045 0.000 2.264 93 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 93 I C 1.777 177.783 176.117 -0.185 0.000 1.111 93 I CA 1.112 62.363 61.300 -0.082 0.000 1.382 93 I CB -1.685 36.336 38.000 0.034 0.000 1.060 93 I HN 0.349 nan 8.210 nan 0.000 0.418 94 N N 0.813 119.468 118.700 -0.075 0.000 2.258 94 N HA -0.209 4.530 4.740 -0.000 0.000 0.187 94 N C 1.697 177.205 175.510 -0.003 0.000 1.012 94 N CA 1.172 54.236 53.050 0.023 0.000 0.870 94 N CB 0.012 38.586 38.487 0.144 0.000 0.977 94 N HN 0.437 nan 8.380 nan 0.000 0.434 95 E N 1.069 121.214 120.200 -0.092 0.000 2.005 95 E HA -0.063 4.286 4.350 -0.000 0.000 0.191 95 E C 2.096 178.575 176.600 -0.201 0.000 0.987 95 E CA 0.844 57.176 56.400 -0.113 0.000 0.814 95 E CB -0.405 29.220 29.700 -0.125 0.000 0.772 95 E HN 0.205 nan 8.360 nan 0.000 0.453 96 Q N 0.043 119.578 119.800 -0.442 0.000 2.133 96 Q HA -0.197 4.143 4.340 -0.000 0.000 0.208 96 Q C 2.265 178.044 176.000 -0.369 0.000 0.991 96 Q CA 1.037 56.447 55.803 -0.656 0.000 0.867 96 Q CB -0.567 26.927 28.738 -2.072 0.000 0.911 96 Q HN 0.196 nan 8.270 nan 0.000 0.417 97 L N 0.709 121.703 121.223 -0.381 0.000 1.989 97 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 97 L C 2.305 179.222 176.870 0.079 0.000 1.071 97 L CA 1.390 56.137 54.840 -0.155 0.000 0.749 97 L CB -1.227 40.533 42.059 -0.498 0.000 0.890 97 L HN 0.276 nan 8.230 nan 0.000 0.431 98 L N -0.851 120.439 121.223 0.111 0.000 1.997 98 L HA -0.317 4.022 4.340 -0.000 0.000 0.216 98 L C 2.323 179.220 176.870 0.045 0.000 1.074 98 L CA 2.595 57.522 54.840 0.146 0.000 0.763 98 L CB -1.127 40.992 42.059 0.099 0.000 0.890 98 L HN 0.345 nan 8.230 nan 0.000 0.434 99 T N 0.907 115.438 114.554 -0.039 0.000 2.624 99 T HA -0.294 4.056 4.350 -0.000 0.000 0.268 99 T C 1.944 176.550 174.700 -0.157 0.000 1.041 99 T CA 2.151 64.151 62.100 -0.167 0.000 1.159 99 T CB -0.480 68.175 68.868 -0.355 0.000 0.863 99 T HN 0.485 nan 8.240 nan 0.000 0.434 100 L N 1.242 122.483 121.223 0.029 0.000 2.083 100 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 100 L C 2.620 179.564 176.870 0.125 0.000 1.083 100 L CA 1.948 56.895 54.840 0.178 0.000 0.752 100 L CB -0.859 41.474 42.059 0.457 0.000 0.899 100 L HN 0.418 nan 8.230 nan 0.000 0.433 101 T N -3.489 111.149 114.554 0.139 0.000 3.139 101 T HA -0.041 4.309 4.350 -0.000 0.000 0.267 101 T C 1.489 176.229 174.700 0.066 0.000 1.164 101 T CA 0.810 62.988 62.100 0.131 0.000 1.075 101 T CB -0.591 68.385 68.868 0.180 0.000 0.904 101 T HN 0.516 nan 8.240 nan 0.000 0.540 102 G N 0.535 109.354 108.800 0.032 0.000 2.784 102 G HA2 0.292 4.252 3.960 -0.000 0.000 0.208 102 G HA3 0.292 4.252 3.960 -0.000 0.000 0.208 102 G C 1.237 176.141 174.900 0.006 0.000 1.120 102 G CA -0.283 44.818 45.100 0.002 0.000 0.774 102 G HN 0.533 nan 8.290 nan 0.000 0.528 103 L N 1.027 122.257 121.223 0.012 0.000 2.591 103 L HA 0.321 4.661 4.340 -0.000 0.000 0.228 103 L C 0.555 177.499 176.870 0.124 0.000 1.133 103 L CA -0.067 54.804 54.840 0.052 0.000 0.880 103 L CB -0.083 41.995 42.059 0.033 0.000 1.033 103 L HN 0.089 nan 8.230 nan 0.000 0.450 104 L N 2.710 123.984 121.223 0.085 0.000 2.574 104 L HA -0.016 4.324 4.340 -0.000 0.000 0.281 104 L C 1.481 178.392 176.870 0.068 0.000 1.212 104 L CA -0.136 54.736 54.840 0.053 0.000 1.082 104 L CB -0.632 41.453 42.059 0.044 0.000 1.362 104 L HN 0.346 nan 8.230 nan 0.000 0.451 105 H N 0.824 119.933 119.070 0.066 0.000 3.014 105 H HA 0.129 4.684 4.556 -0.000 0.000 0.152 105 H C 0.278 175.652 175.328 0.078 0.000 1.504 105 H CA -0.212 55.871 56.048 0.057 0.000 1.589 105 H CB 0.707 30.497 29.762 0.046 0.000 1.313 105 H HN 0.402 nan 8.280 nan 0.000 0.770 106 D N -0.500 120.052 120.400 0.252 0.000 2.615 106 D HA -0.052 4.587 4.640 -0.000 0.000 0.259 106 D C -0.012 176.375 176.300 0.144 0.000 0.999 106 D CA 0.018 54.114 54.000 0.160 0.000 0.938 106 D CB 0.237 41.136 40.800 0.166 0.000 1.121 106 D HN 0.379 nan 8.370 nan 0.000 0.487 107 D N 1.342 121.872 120.400 0.218 0.000 2.982 107 D HA 0.117 4.757 4.640 -0.000 0.000 0.238 107 D C -0.198 176.171 176.300 0.114 0.000 1.168 107 D CA 0.087 54.158 54.000 0.117 0.000 0.947 107 D CB 0.290 41.163 40.800 0.122 0.000 1.147 107 D HN 0.081 nan 8.370 nan 0.000 0.450 108 L N 1.652 122.928 121.223 0.088 0.000 2.727 108 L HA 0.207 4.547 4.340 -0.000 0.000 0.255 108 L C -1.556 175.359 176.870 0.075 0.000 0.983 108 L CA -0.763 54.088 54.840 0.017 0.000 0.945 108 L CB 1.207 43.014 42.059 -0.420 0.000 1.242 108 L HN -0.123 nan 8.230 nan 0.000 0.449 109 L N 3.929 125.218 121.223 0.110 0.000 2.439 109 L HA 0.733 5.072 4.340 -0.000 0.000 0.261 109 L C -0.998 175.896 176.870 0.040 0.000 1.153 109 L CA -0.030 54.796 54.840 -0.023 0.000 0.808 109 L CB 1.562 43.418 42.059 -0.338 0.000 1.126 109 L HN 0.711 nan 8.230 nan 0.000 0.460 110 L N 4.491 125.761 121.223 0.079 0.000 2.436 110 L HA 0.668 5.008 4.340 -0.000 0.000 0.268 110 L C -1.515 175.440 176.870 0.143 0.000 0.974 110 L CA -0.205 54.699 54.840 0.106 0.000 0.826 110 L CB 1.557 43.677 42.059 0.102 0.000 1.291 110 L HN 0.578 nan 8.230 nan 0.000 0.406 111 I N 4.992 125.639 120.570 0.130 0.000 2.569 111 I HA 0.599 4.769 4.170 -0.000 0.000 0.296 111 I C -0.980 175.211 176.117 0.123 0.000 1.028 111 I CA -1.105 60.280 61.300 0.143 0.000 1.082 111 I CB 2.137 40.196 38.000 0.098 0.000 1.264 111 I HN 0.258 nan 8.210 nan 0.000 0.429 112 V N 5.644 125.642 119.914 0.141 0.000 2.483 112 V HA 0.461 4.581 4.120 -0.000 0.000 0.297 112 V C -0.265 175.902 176.094 0.123 0.000 1.027 112 V CA -0.592 61.782 62.300 0.124 0.000 0.855 112 V CB 2.009 33.934 31.823 0.169 0.000 0.995 112 V HN 0.695 nan 8.190 nan 0.000 0.424 113 R N 2.944 123.494 120.500 0.083 0.000 2.445 113 R HA 0.800 5.140 4.340 -0.000 0.000 0.308 113 R C -0.018 176.320 176.300 0.063 0.000 0.961 113 R CA 0.139 56.282 56.100 0.071 0.000 0.862 113 R CB 1.865 32.191 30.300 0.043 0.000 1.144 113 R HN 0.957 nan 8.270 nan 0.000 0.447 114 G N 2.263 111.106 108.800 0.071 0.000 2.341 114 G HA2 0.088 4.048 3.960 -0.000 0.000 0.299 114 G HA3 0.088 4.048 3.960 -0.000 0.000 0.299 114 G C -1.679 173.258 174.900 0.061 0.000 1.274 114 G CA -0.956 44.181 45.100 0.060 0.000 0.853 114 G HN 0.580 nan 8.290 nan 0.000 0.493 115 N N 0.586 119.317 118.700 0.051 0.000 2.476 115 N HA 0.396 5.136 4.740 -0.000 0.000 0.275 115 N C 0.192 175.735 175.510 0.055 0.000 1.190 115 N CA -0.746 52.330 53.050 0.044 0.000 0.977 115 N CB 1.020 39.522 38.487 0.026 0.000 1.200 115 N HN 0.684 nan 8.380 nan 0.000 0.515 116 K N 1.400 121.828 120.400 0.046 0.000 2.472 116 K HA -0.151 4.169 4.320 -0.000 0.000 0.269 116 K C -0.580 176.038 176.600 0.031 0.000 1.056 116 K CA 0.246 56.558 56.287 0.041 0.000 1.158 116 K CB -0.085 32.431 32.500 0.028 0.000 0.821 116 K HN 0.498 nan 8.250 nan 0.000 0.486 117 L N 4.786 126.025 121.223 0.026 0.000 2.584 117 L HA -0.080 4.260 4.340 -0.000 0.000 0.272 117 L C 0.481 177.331 176.870 -0.033 0.000 1.195 117 L CA 0.112 54.953 54.840 0.002 0.000 0.920 117 L CB 0.164 42.176 42.059 -0.080 0.000 1.173 117 L HN 0.784 nan 8.230 nan 0.000 0.489 118 S N 4.015 119.713 115.700 -0.004 0.000 3.480 118 S HA -0.119 4.351 4.470 -0.000 0.000 0.411 118 S C 1.253 175.829 174.600 -0.040 0.000 1.164 118 S CA -0.217 57.976 58.200 -0.010 0.000 1.084 118 S CB -0.084 63.120 63.200 0.008 0.000 0.759 118 S HN 0.683 nan 8.310 nan 0.000 0.515 119 K N 2.626 123.003 120.400 -0.038 0.000 2.229 119 K HA -0.347 3.973 4.320 -0.000 0.000 0.213 119 K C 1.575 178.133 176.600 -0.071 0.000 1.038 119 K CA 2.042 58.298 56.287 -0.051 0.000 0.936 119 K CB -0.926 31.555 32.500 -0.032 0.000 0.771 119 K HN 0.849 nan 8.250 nan 0.000 0.480 120 A N 0.489 123.274 122.820 -0.058 0.000 2.390 120 A HA 0.082 4.402 4.320 -0.000 0.000 0.232 120 A C 1.304 178.837 177.584 -0.086 0.000 1.233 120 A CA -0.179 51.818 52.037 -0.068 0.000 0.907 120 A CB 0.396 19.372 19.000 -0.039 0.000 0.967 120 A HN 0.112 nan 8.150 nan 0.000 0.512 121 Q N 0.609 120.356 119.800 -0.089 0.000 2.515 121 Q HA 0.003 4.343 4.340 -0.000 0.000 0.212 121 Q C 0.811 176.678 176.000 -0.221 0.000 0.970 121 Q CA 0.782 56.544 55.803 -0.069 0.000 0.941 121 Q CB -0.192 28.555 28.738 0.014 0.000 0.998 121 Q HN 0.745 nan 8.270 nan 0.000 0.518 122 E N -0.433 119.513 120.200 -0.422 0.000 2.445 122 E HA 0.043 4.393 4.350 -0.000 0.000 0.189 122 E C 0.473 176.799 176.600 -0.458 0.000 1.069 122 E CA -0.124 55.704 56.400 -0.952 0.000 0.871 122 E CB 0.257 29.372 29.700 -0.974 0.000 0.991 122 E HN 0.313 nan 8.360 nan 0.000 0.481 123 N N 0.675 119.241 118.700 -0.223 0.000 2.322 123 N HA 0.068 4.808 4.740 -0.000 0.000 0.181 123 N C 0.450 175.924 175.510 -0.060 0.000 1.088 123 N CA 0.080 53.073 53.050 -0.096 0.000 0.885 123 N CB 0.487 38.936 38.487 -0.063 0.000 1.013 123 N HN 0.041 nan 8.380 nan 0.000 0.472 124 A N 1.002 123.786 122.820 -0.059 0.000 2.577 124 A HA 0.304 4.624 4.320 -0.000 0.000 0.233 124 A C 1.607 179.174 177.584 -0.028 0.000 1.076 124 A CA 0.597 52.654 52.037 0.034 0.000 0.767 124 A CB 0.133 19.275 19.000 0.236 0.000 1.017 124 A HN 0.284 nan 8.150 nan 0.000 0.511 125 A N 2.370 125.238 122.820 0.079 0.000 1.842 125 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 125 A C 2.002 179.594 177.584 0.014 0.000 1.206 125 A CA 2.386 54.458 52.037 0.059 0.000 0.630 125 A CB -1.307 17.758 19.000 0.108 0.000 0.839 125 A HN 1.547 nan 8.150 nan 0.000 0.447 126 W N -0.674 120.660 121.300 0.057 0.000 2.304 126 W HA -0.285 4.375 4.660 -0.000 0.000 0.315 126 W C 1.858 178.422 176.519 0.076 0.000 1.233 126 W CA 1.543 58.921 57.345 0.055 0.000 1.261 126 W CB -1.591 27.907 29.460 0.065 0.000 1.150 126 W HN 0.318 nan 8.180 nan 0.000 0.494 127 F N 3.472 122.349 119.950 -1.787 0.000 2.000 127 F HA -0.299 4.228 4.527 -0.000 0.000 0.296 127 F C 3.041 178.460 175.800 -0.636 0.000 1.159 127 F CA 4.146 61.211 58.000 -1.559 0.000 1.183 127 F CB -0.923 37.294 39.000 -1.304 0.000 0.959 127 F HN -0.033 nan 8.300 nan 0.000 0.490 128 T N -0.629 113.786 114.554 -0.231 0.000 2.802 128 T HA -0.281 4.068 4.350 -0.000 0.000 0.269 128 T C 2.002 176.580 174.700 -0.203 0.000 1.062 128 T CA 1.204 63.208 62.100 -0.159 0.000 1.133 128 T CB -1.375 67.460 68.868 -0.056 0.000 0.852 128 T HN 0.402 nan 8.240 nan 0.000 0.485 129 A N 1.528 124.233 122.820 -0.192 0.000 1.933 129 A HA 0.149 4.468 4.320 -0.000 0.000 0.218 129 A C 2.369 179.860 177.584 -0.155 0.000 1.175 129 A CA 1.403 53.369 52.037 -0.118 0.000 0.628 129 A CB -0.626 18.351 19.000 -0.038 0.000 0.814 129 A HN 0.590 nan 8.150 nan 0.000 0.444 130 L N -1.729 119.338 121.223 -0.260 0.000 2.298 130 L HA 0.131 4.470 4.340 -0.000 0.000 0.209 130 L C 2.825 179.483 176.870 -0.354 0.000 1.084 130 L CA 0.548 55.228 54.840 -0.268 0.000 0.816 130 L CB -0.646 41.256 42.059 -0.262 0.000 0.967 130 L HN 0.335 nan 8.230 nan 0.000 0.460 131 A N 1.694 124.197 122.820 -0.528 0.000 2.030 131 A HA -0.315 4.005 4.320 -0.000 0.000 0.226 131 A C 1.829 179.258 177.584 -0.260 0.000 1.282 131 A CA 2.687 54.442 52.037 -0.470 0.000 0.691 131 A CB -0.829 17.963 19.000 -0.347 0.000 0.829 131 A HN 0.689 nan 8.150 nan 0.000 0.497 132 N N -2.187 116.400 118.700 -0.189 0.000 2.205 132 N HA 0.037 4.777 4.740 -0.000 0.000 0.201 132 N C 1.117 176.552 175.510 -0.126 0.000 1.128 132 N CA 0.507 53.477 53.050 -0.132 0.000 0.867 132 N CB 0.341 38.773 38.487 -0.093 0.000 0.996 132 N HN 0.740 nan 8.380 nan 0.000 0.503 133 R N 1.519 121.930 120.500 -0.147 0.000 2.696 133 R HA 0.168 4.508 4.340 -0.000 0.000 0.355 133 R C -0.551 175.648 176.300 -0.168 0.000 1.138 133 R CA -0.081 55.943 56.100 -0.126 0.000 1.059 133 R CB 0.059 30.301 30.300 -0.096 0.000 1.380 133 R HN 0.082 nan 8.270 nan 0.000 0.578 134 S N -1.484 114.087 115.700 -0.215 0.000 2.688 134 S HA 0.580 5.050 4.470 -0.000 0.000 0.275 134 S C -0.993 173.416 174.600 -0.319 0.000 1.175 134 S CA -0.751 57.269 58.200 -0.300 0.000 0.818 134 S CB 2.188 65.215 63.200 -0.287 0.000 1.157 134 S HN -0.075 nan 8.310 nan 0.000 0.482 135 V N 1.188 120.837 119.914 -0.442 0.000 2.735 135 V HA 0.646 4.766 4.120 -0.000 0.000 0.310 135 V C -0.849 175.153 176.094 -0.154 0.000 1.061 135 V CA -0.532 61.584 62.300 -0.307 0.000 0.913 135 V CB 1.679 33.280 31.823 -0.371 0.000 1.005 135 V HN 0.935 nan 8.190 nan 0.000 0.428 136 Q N 2.488 122.260 119.800 -0.046 0.000 2.325 136 Q HA 0.653 4.993 4.340 -0.000 0.000 0.270 136 Q C -1.778 174.254 176.000 0.054 0.000 1.020 136 Q CA -0.464 55.356 55.803 0.029 0.000 0.785 136 Q CB 2.145 30.905 28.738 0.038 0.000 1.259 136 Q HN 0.663 nan 8.270 nan 0.000 0.452 137 V N 2.877 122.855 119.914 0.107 0.000 2.398 137 V HA 0.367 4.487 4.120 -0.000 0.000 0.286 137 V C 0.081 176.250 176.094 0.124 0.000 1.026 137 V CA -0.664 61.703 62.300 0.112 0.000 0.868 137 V CB 1.523 33.429 31.823 0.139 0.000 0.982 137 V HN 0.745 nan 8.190 nan 0.000 0.443 138 T N 4.171 118.815 114.554 0.150 0.000 2.762 138 T HA 0.195 4.545 4.350 -0.000 0.000 0.303 138 T C 0.094 174.928 174.700 0.222 0.000 0.977 138 T CA -0.121 62.097 62.100 0.198 0.000 0.961 138 T CB -0.044 68.983 68.868 0.265 0.000 0.944 138 T HN 0.826 nan 8.240 nan 0.000 0.481 139 C N 5.174 124.559 119.300 0.141 0.000 2.328 139 C HA 0.405 4.864 4.460 -0.000 0.000 0.446 139 C C 0.644 175.667 174.990 0.054 0.000 1.090 139 C CA -1.025 58.054 59.018 0.101 0.000 1.510 139 C CB -1.664 26.123 27.740 0.077 0.000 1.543 139 C HN 0.686 nan 8.230 nan 0.000 0.533 140 Q N 0.879 120.706 119.800 0.045 0.000 2.214 140 Q HA 0.408 4.748 4.340 -0.000 0.000 0.251 140 Q C 0.147 176.109 176.000 -0.063 0.000 0.936 140 Q CA 0.281 56.083 55.803 -0.001 0.000 0.894 140 Q CB 1.011 29.755 28.738 0.011 0.000 1.252 140 Q HN 0.553 nan 8.270 nan 0.000 0.448 141 T N 5.587 120.086 114.554 -0.090 0.000 2.814 141 T HA 0.298 4.648 4.350 -0.000 0.000 0.297 141 T C -2.063 172.542 174.700 -0.158 0.000 0.956 141 T CA -0.881 61.121 62.100 -0.164 0.000 1.123 141 T CB 0.490 69.263 68.868 -0.158 0.000 0.902 141 T HN 0.521 nan 8.240 nan 0.000 0.528 142 P HA 0.339 nan 4.420 nan 0.000 0.288 142 P C -0.538 176.684 177.300 -0.129 0.000 1.291 142 P CA -0.263 62.748 63.100 -0.147 0.000 0.766 142 P CB 0.706 32.312 31.700 -0.156 0.000 1.242 143 E N -2.792 117.359 120.200 -0.081 0.000 2.368 143 E HA 0.228 4.578 4.350 -0.000 0.000 0.257 143 E C 1.234 177.814 176.600 -0.035 0.000 1.022 143 E CA -0.802 55.558 56.400 -0.066 0.000 0.886 143 E CB -0.480 29.187 29.700 -0.055 0.000 1.740 143 E HN 0.282 nan 8.360 nan 0.000 0.456 144 Q N -0.023 119.761 119.800 -0.026 0.000 2.187 144 Q HA -0.405 3.935 4.340 -0.000 0.000 0.224 144 Q C 1.853 177.861 176.000 0.013 0.000 1.082 144 Q CA 3.344 59.145 55.803 -0.004 0.000 0.945 144 Q CB -0.839 27.896 28.738 -0.005 0.000 1.054 144 Q HN 0.648 nan 8.270 nan 0.000 0.475 145 A N -0.043 122.783 122.820 0.010 0.000 1.873 145 A HA -0.176 4.143 4.320 -0.000 0.000 0.215 145 A C 1.908 179.509 177.584 0.028 0.000 1.186 145 A CA 1.417 53.466 52.037 0.020 0.000 0.616 145 A CB -0.334 18.673 19.000 0.012 0.000 0.823 145 A HN 0.390 nan 8.150 nan 0.000 0.442 146 Q N -0.679 119.133 119.800 0.019 0.000 2.369 146 Q HA -0.048 4.292 4.340 -0.000 0.000 0.206 146 Q C 1.847 177.889 176.000 0.070 0.000 0.963 146 Q CA 0.711 56.535 55.803 0.034 0.000 0.894 146 Q CB -0.665 28.078 28.738 0.008 0.000 0.965 146 Q HN 0.570 nan 8.270 nan 0.000 0.475 147 L N 1.183 122.435 121.223 0.049 0.000 2.017 147 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 147 L C -0.930 176.036 176.870 0.161 0.000 1.073 147 L CA 1.733 56.616 54.840 0.073 0.000 0.745 147 L CB -1.384 40.685 42.059 0.015 0.000 0.894 147 L HN 0.054 nan 8.230 nan 0.000 0.432 148 P HA -0.240 nan 4.420 nan 0.000 0.210 148 P C 1.381 178.758 177.300 0.130 0.000 1.185 148 P CA 2.225 65.397 63.100 0.119 0.000 0.924 148 P CB -0.267 31.482 31.700 0.081 0.000 0.786 149 R N -1.345 119.216 120.500 0.102 0.000 2.117 149 R HA -0.208 4.132 4.340 -0.000 0.000 0.243 149 R C 2.275 178.633 176.300 0.096 0.000 1.143 149 R CA 1.797 57.942 56.100 0.074 0.000 0.968 149 R CB -1.930 28.400 30.300 0.050 0.000 0.863 149 R HN 0.258 nan 8.270 nan 0.000 0.444 150 W N 1.395 122.685 121.300 -0.017 0.000 2.350 150 W HA -0.145 4.514 4.660 -0.000 0.000 0.289 150 W C 1.676 178.187 176.519 -0.014 0.000 1.215 150 W CA 1.620 58.952 57.345 -0.021 0.000 1.236 150 W CB 0.078 29.522 29.460 -0.026 0.000 1.130 150 W HN -0.091 nan 8.180 nan 0.000 0.541 151 V N 0.748 120.844 119.914 0.302 0.000 2.302 151 V HA -0.190 3.929 4.120 -0.000 0.000 0.243 151 V C 2.542 178.624 176.094 -0.021 0.000 1.036 151 V CA 1.856 64.256 62.300 0.167 0.000 1.020 151 V CB -1.640 30.325 31.823 0.236 0.000 0.657 151 V HN 0.260 nan 8.190 nan 0.000 0.453 152 A N 0.454 123.280 122.820 0.011 0.000 1.903 152 A HA -0.276 4.043 4.320 -0.000 0.000 0.219 152 A C 2.398 179.934 177.584 -0.081 0.000 1.191 152 A CA 2.813 54.837 52.037 -0.021 0.000 0.638 152 A CB -1.029 17.970 19.000 -0.002 0.000 0.823 152 A HN 0.601 nan 8.150 nan 0.000 0.451 153 A N -0.527 122.215 122.820 -0.129 0.000 1.829 153 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 153 A C 2.116 179.547 177.584 -0.255 0.000 1.207 153 A CA 2.485 54.408 52.037 -0.189 0.000 0.622 153 A CB -0.765 18.088 19.000 -0.245 0.000 0.846 153 A HN 0.516 nan 8.150 nan 0.000 0.447 154 R N -0.202 120.030 120.500 -0.446 0.000 2.196 154 R HA -0.260 4.080 4.340 -0.000 0.000 0.259 154 R C 2.110 178.268 176.300 -0.237 0.000 1.154 154 R CA 2.480 58.300 56.100 -0.468 0.000 0.976 154 R CB -0.892 28.958 30.300 -0.750 0.000 0.888 154 R HN 0.525 nan 8.270 nan 0.000 0.453 155 A N 0.344 123.065 122.820 -0.164 0.000 1.851 155 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 155 A C 2.134 179.671 177.584 -0.078 0.000 1.195 155 A CA 1.950 53.935 52.037 -0.086 0.000 0.622 155 A CB -0.779 18.192 19.000 -0.049 0.000 0.831 155 A HN 0.489 nan 8.150 nan 0.000 0.444 156 K N 0.251 120.602 120.400 -0.082 0.000 2.059 156 K HA -0.267 4.053 4.320 -0.000 0.000 0.212 156 K C 2.061 178.620 176.600 -0.068 0.000 1.050 156 K CA 2.010 58.258 56.287 -0.066 0.000 0.927 156 K CB -0.336 32.124 32.500 -0.066 0.000 0.714 156 K HN 0.756 nan 8.250 nan 0.000 0.447 157 Q N 0.028 119.771 119.800 -0.095 0.000 2.557 157 Q HA -0.073 4.267 4.340 -0.000 0.000 0.217 157 Q C 1.176 177.134 176.000 -0.070 0.000 0.978 157 Q CA 0.607 56.359 55.803 -0.085 0.000 0.950 157 Q CB 0.074 28.746 28.738 -0.110 0.000 0.991 157 Q HN 0.401 nan 8.270 nan 0.000 0.533 158 L N 0.168 121.354 121.223 -0.062 0.000 2.966 158 L HA 0.182 4.522 4.340 -0.000 0.000 0.262 158 L C -0.434 176.421 176.870 -0.025 0.000 1.165 158 L CA -0.376 54.438 54.840 -0.042 0.000 0.978 158 L CB 0.315 42.349 42.059 -0.043 0.000 1.337 158 L HN 0.220 nan 8.230 nan 0.000 0.563 159 N N 1.043 119.726 118.700 -0.028 0.000 2.746 159 N HA -0.156 4.584 4.740 -0.000 0.000 0.250 159 N C -0.903 174.602 175.510 -0.008 0.000 1.055 159 N CA 0.604 53.644 53.050 -0.017 0.000 0.699 159 N CB -1.126 37.355 38.487 -0.010 0.000 0.919 159 N HN 0.083 nan 8.380 nan 0.000 0.548 160 L N 0.435 121.650 121.223 -0.013 0.000 2.333 160 L HA 0.343 4.683 4.340 -0.000 0.000 0.269 160 L C 1.073 177.936 176.870 -0.011 0.000 1.010 160 L CA -0.275 54.563 54.840 -0.004 0.000 0.818 160 L CB 1.332 43.392 42.059 0.001 0.000 1.306 160 L HN 0.047 nan 8.230 nan 0.000 0.430 161 E N 2.207 122.401 120.200 -0.010 0.000 2.411 161 E HA 0.228 4.578 4.350 -0.000 0.000 0.228 161 E C -0.235 176.352 176.600 -0.023 0.000 1.169 161 E CA -0.264 56.126 56.400 -0.017 0.000 1.421 161 E CB 0.374 30.064 29.700 -0.018 0.000 1.333 161 E HN 0.380 nan 8.360 nan 0.000 0.434 162 L N 1.882 123.095 121.223 -0.017 0.000 2.615 162 L HA -0.080 4.260 4.340 -0.000 0.000 0.284 162 L C -0.195 176.666 176.870 -0.014 0.000 1.237 162 L CA 0.598 55.430 54.840 -0.013 0.000 0.905 162 L CB 0.384 42.443 42.059 -0.001 0.000 1.149 162 L HN 0.228 nan 8.230 nan 0.000 0.499 163 D N 2.710 123.100 120.400 -0.017 0.000 2.313 163 D HA 0.056 4.695 4.640 -0.000 0.000 0.247 163 D C 0.848 177.147 176.300 -0.001 0.000 1.094 163 D CA -0.468 53.523 54.000 -0.015 0.000 0.925 163 D CB 0.789 41.575 40.800 -0.024 0.000 1.188 163 D HN 0.450 nan 8.370 nan 0.000 0.430 164 D N 1.129 121.528 120.400 -0.001 0.000 2.106 164 D HA -0.257 4.382 4.640 -0.000 0.000 0.191 164 D C 1.923 178.231 176.300 0.013 0.000 0.997 164 D CA 1.562 55.566 54.000 0.007 0.000 0.834 164 D CB -0.345 40.456 40.800 0.003 0.000 0.956 164 D HN 0.438 nan 8.370 nan 0.000 0.448 165 A N 1.606 124.428 122.820 0.004 0.000 1.851 165 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 165 A C 2.434 180.028 177.584 0.017 0.000 1.195 165 A CA 2.816 54.856 52.037 0.005 0.000 0.622 165 A CB -1.018 17.978 19.000 -0.007 0.000 0.831 165 A HN 0.270 nan 8.150 nan 0.000 0.444 166 A N 0.012 122.840 122.820 0.014 0.000 2.032 166 A HA -0.258 4.061 4.320 -0.000 0.000 0.221 166 A C 1.924 179.544 177.584 0.060 0.000 1.165 166 A CA 2.322 54.376 52.037 0.030 0.000 0.645 166 A CB -0.851 18.155 19.000 0.010 0.000 0.807 166 A HN 0.678 nan 8.150 nan 0.000 0.453 167 N N -0.404 118.328 118.700 0.053 0.000 2.084 167 N HA -0.178 4.561 4.740 -0.000 0.000 0.190 167 N C 1.856 177.425 175.510 0.099 0.000 1.030 167 N CA 1.868 54.963 53.050 0.074 0.000 0.849 167 N CB -0.288 38.233 38.487 0.057 0.000 1.012 167 N HN 0.438 nan 8.380 nan 0.000 0.423 168 Q N 0.197 120.046 119.800 0.081 0.000 2.061 168 Q HA -0.097 4.243 4.340 -0.000 0.000 0.204 168 Q C 2.252 178.332 176.000 0.132 0.000 0.984 168 Q CA 1.133 56.993 55.803 0.095 0.000 0.846 168 Q CB -0.858 27.915 28.738 0.058 0.000 0.902 168 Q HN 0.307 nan 8.270 nan 0.000 0.421 169 V N 1.647 121.626 119.914 0.109 0.000 2.219 169 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 169 V C 2.565 178.794 176.094 0.225 0.000 1.053 169 V CA 1.787 64.169 62.300 0.137 0.000 1.009 169 V CB -0.820 31.061 31.823 0.095 0.000 0.636 169 V HN 0.297 nan 8.190 nan 0.000 0.445 170 L N -0.849 120.510 121.223 0.228 0.000 2.089 170 L HA -0.309 4.031 4.340 -0.000 0.000 0.213 170 L C 2.586 179.654 176.870 0.331 0.000 1.079 170 L CA 1.920 56.956 54.840 0.327 0.000 0.758 170 L CB -0.620 41.583 42.059 0.241 0.000 0.891 170 L HN 0.474 nan 8.230 nan 0.000 0.433 171 C N -1.767 117.674 119.300 0.235 0.000 2.440 171 C HA -0.212 4.248 4.460 -0.000 0.000 0.278 171 C C 2.654 177.757 174.990 0.188 0.000 1.295 171 C CA 0.414 59.547 59.018 0.192 0.000 1.738 171 C CB -0.776 27.055 27.740 0.153 0.000 1.987 171 C HN 0.522 nan 8.230 nan 0.000 0.492 172 Y N 0.946 121.298 120.300 0.088 0.000 2.242 172 Y HA -0.201 4.349 4.550 -0.000 0.000 0.291 172 Y C 2.486 178.413 175.900 0.045 0.000 1.137 172 Y CA 2.056 60.190 58.100 0.057 0.000 1.181 172 Y CB -0.112 38.379 38.460 0.051 0.000 0.989 172 Y HN 0.436 nan 8.280 nan 0.000 0.527 173 C N -2.072 117.324 119.300 0.159 0.000 2.634 173 C HA 0.132 4.592 4.460 -0.000 0.000 0.268 173 C C 1.587 176.366 174.990 -0.351 0.000 1.322 173 C CA -0.109 58.904 59.018 -0.007 0.000 1.737 173 C CB -1.566 26.314 27.740 0.234 0.000 1.976 173 C HN 0.520 nan 8.230 nan 0.000 0.547 174 Y N 0.292 120.579 120.300 -0.022 0.000 2.500 174 Y HA 0.254 4.804 4.550 -0.000 0.000 0.246 174 Y C 0.915 176.747 175.900 -0.114 0.000 1.146 174 Y CA -0.470 57.573 58.100 -0.096 0.000 1.230 174 Y CB -0.165 38.275 38.460 -0.033 0.000 1.214 174 Y HN 0.224 nan 8.280 nan 0.000 0.526 175 E N 0.973 121.184 120.200 0.018 0.000 3.601 175 E HA -0.073 4.277 4.350 -0.000 0.000 0.255 175 E C 1.243 177.794 176.600 -0.082 0.000 0.855 175 E CA 1.472 57.847 56.400 -0.042 0.000 0.956 175 E CB -0.335 29.303 29.700 -0.102 0.000 0.892 175 E HN 0.695 nan 8.360 nan 0.000 0.575 176 G N 3.932 112.675 108.800 -0.096 0.000 2.258 176 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.233 176 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.233 176 G C 0.220 175.034 174.900 -0.145 0.000 1.006 176 G CA 0.095 45.119 45.100 -0.128 0.000 0.620 176 G HN 0.600 nan 8.290 nan 0.000 0.511 177 N N 1.560 120.194 118.700 -0.110 0.000 2.589 177 N HA 0.388 5.128 4.740 -0.000 0.000 0.232 177 N C 1.605 177.028 175.510 -0.144 0.000 1.015 177 N CA -0.589 52.397 53.050 -0.106 0.000 0.931 177 N CB 0.491 38.953 38.487 -0.041 0.000 1.150 177 N HN 0.043 nan 8.380 nan 0.000 0.512 178 L N 2.727 123.802 121.223 -0.246 0.000 2.046 178 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 178 L C 2.123 178.917 176.870 -0.126 0.000 1.077 178 L CA 0.998 55.633 54.840 -0.342 0.000 0.747 178 L CB -1.173 40.572 42.059 -0.523 0.000 0.896 178 L HN 0.494 nan 8.230 nan 0.000 0.432 179 L N 0.457 121.628 121.223 -0.087 0.000 2.042 179 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 179 L C 2.576 179.407 176.870 -0.064 0.000 1.076 179 L CA 2.091 56.906 54.840 -0.042 0.000 0.749 179 L CB -0.775 41.260 42.059 -0.040 0.000 0.893 179 L HN 0.167 nan 8.230 nan 0.000 0.432 180 A N -0.515 122.249 122.820 -0.093 0.000 1.855 180 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 180 A C 2.280 179.608 177.584 -0.425 0.000 1.191 180 A CA 1.906 53.829 52.037 -0.190 0.000 0.613 180 A CB -0.944 18.051 19.000 -0.007 0.000 0.829 180 A HN 0.490 nan 8.150 nan 0.000 0.442 181 L N -0.700 120.329 121.223 -0.323 0.000 2.042 181 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 181 L C 3.092 179.926 176.870 -0.061 0.000 1.076 181 L CA 1.076 55.780 54.840 -0.227 0.000 0.749 181 L CB -0.565 41.506 42.059 0.020 0.000 0.893 181 L HN 0.478 nan 8.230 nan 0.000 0.432 182 A N -0.395 122.448 122.820 0.038 0.000 1.828 182 A HA -0.258 4.062 4.320 -0.000 0.000 0.215 182 A C 2.156 179.733 177.584 -0.012 0.000 1.203 182 A CA 1.591 53.673 52.037 0.076 0.000 0.614 182 A CB -0.725 18.348 19.000 0.122 0.000 0.844 182 A HN 0.441 nan 8.150 nan 0.000 0.445 183 Q N -0.549 119.225 119.800 -0.042 0.000 2.248 183 Q HA -0.197 4.143 4.340 -0.000 0.000 0.208 183 Q C 2.353 178.312 176.000 -0.068 0.000 0.984 183 Q CA 1.226 56.998 55.803 -0.052 0.000 0.875 183 Q CB -0.474 28.230 28.738 -0.057 0.000 0.910 183 Q HN 0.697 nan 8.270 nan 0.000 0.433 184 A N 1.406 124.145 122.820 -0.135 0.000 1.841 184 A HA -0.196 4.123 4.320 -0.000 0.000 0.216 184 A C 2.111 179.684 177.584 -0.018 0.000 1.199 184 A CA 1.259 53.223 52.037 -0.121 0.000 0.621 184 A CB -0.931 17.881 19.000 -0.313 0.000 0.835 184 A HN 0.293 nan 8.150 nan 0.000 0.445 185 L N -0.664 120.549 121.223 -0.017 0.000 1.997 185 L HA -0.301 4.039 4.340 -0.000 0.000 0.216 185 L C 2.681 179.568 176.870 0.029 0.000 1.074 185 L CA 2.110 56.963 54.840 0.022 0.000 0.763 185 L CB -0.940 41.125 42.059 0.010 0.000 0.890 185 L HN 0.530 nan 8.230 nan 0.000 0.434 186 E N -0.360 119.845 120.200 0.008 0.000 2.114 186 E HA -0.311 4.038 4.350 -0.000 0.000 0.199 186 E C 2.278 178.889 176.600 0.019 0.000 1.008 186 E CA 1.634 58.038 56.400 0.007 0.000 0.810 186 E CB -0.153 29.543 29.700 -0.008 0.000 0.739 186 E HN 0.353 nan 8.360 nan 0.000 0.456 187 R N 0.475 120.987 120.500 0.020 0.000 2.061 187 R HA -0.153 4.187 4.340 -0.000 0.000 0.230 187 R C 2.373 178.720 176.300 0.078 0.000 1.140 187 R CA 1.124 57.243 56.100 0.031 0.000 0.940 187 R CB -0.220 30.095 30.300 0.026 0.000 0.839 187 R HN 0.039 nan 8.270 nan 0.000 0.429 188 L N 0.571 121.880 121.223 0.144 0.000 2.081 188 L HA -0.205 4.134 4.340 -0.000 0.000 0.212 188 L C 2.570 179.616 176.870 0.294 0.000 1.080 188 L CA 1.871 56.886 54.840 0.291 0.000 0.754 188 L CB -0.817 41.418 42.059 0.294 0.000 0.893 188 L HN 0.247 nan 8.230 nan 0.000 0.433 189 S N -0.368 115.429 115.700 0.162 0.000 2.368 189 S HA -0.197 4.272 4.470 -0.000 0.000 0.226 189 S C 1.969 176.623 174.600 0.090 0.000 1.044 189 S CA 1.434 59.708 58.200 0.122 0.000 1.062 189 S CB -0.186 63.051 63.200 0.062 0.000 0.931 189 S HN 0.347 nan 8.310 nan 0.000 0.440 190 L N 0.870 122.113 121.223 0.034 0.000 2.156 190 L HA 0.051 4.391 4.340 -0.000 0.000 0.208 190 L C 2.273 179.082 176.870 -0.102 0.000 1.095 190 L CA 0.954 55.782 54.840 -0.020 0.000 0.770 190 L CB -0.900 41.141 42.059 -0.031 0.000 0.914 190 L HN 0.411 nan 8.230 nan 0.000 0.439 191 L N -1.795 119.320 121.223 -0.180 0.000 2.376 191 L HA -0.104 4.235 4.340 -0.000 0.000 0.219 191 L C -0.093 176.223 176.870 -0.923 0.000 1.133 191 L CA 0.772 55.260 54.840 -0.586 0.000 0.816 191 L CB -0.220 41.429 42.059 -0.683 0.000 0.933 191 L HN 0.319 nan 8.230 nan 0.000 0.449 192 W N -1.641 119.670 121.300 0.019 0.000 2.409 192 W HA 0.339 4.998 4.660 -0.000 0.000 0.285 192 W C -2.260 174.265 176.519 0.011 0.000 1.030 192 W CA -1.213 56.142 57.345 0.016 0.000 1.330 192 W CB 0.009 29.480 29.460 0.018 0.000 1.236 192 W HN -0.279 nan 8.180 nan 0.000 0.341 193 P HA -0.228 nan 4.420 nan 0.000 0.225 193 P C 1.649 179.016 177.300 0.112 0.000 1.148 193 P CA 1.626 64.783 63.100 0.095 0.000 0.779 193 P CB 0.366 32.097 31.700 0.052 0.000 0.780 194 D N 0.023 120.520 120.400 0.161 0.000 2.149 194 D HA -0.205 4.435 4.640 -0.000 0.000 0.194 194 D C 1.678 178.036 176.300 0.095 0.000 1.001 194 D CA 2.159 56.239 54.000 0.132 0.000 0.849 194 D CB -0.656 40.252 40.800 0.181 0.000 0.939 194 D HN 0.224 nan 8.370 nan 0.000 0.449 195 G N 0.349 109.222 108.800 0.121 0.000 2.195 195 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.246 195 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.246 195 G C 0.219 175.137 174.900 0.031 0.000 0.984 195 G CA 0.413 45.558 45.100 0.074 0.000 0.633 195 G HN 0.478 nan 8.290 nan 0.000 0.525 196 K N 1.147 121.546 120.400 -0.001 0.000 2.257 196 K HA 0.515 4.835 4.320 -0.000 0.000 0.270 196 K C 0.426 176.932 176.600 -0.157 0.000 1.098 196 K CA -0.469 55.779 56.287 -0.066 0.000 0.943 196 K CB 0.707 33.164 32.500 -0.070 0.000 1.316 196 K HN 0.236 nan 8.250 nan 0.000 0.447 197 L N 4.326 125.480 121.223 -0.114 0.000 2.404 197 L HA 0.077 4.417 4.340 -0.000 0.000 0.277 197 L C 0.899 177.689 176.870 -0.134 0.000 1.184 197 L CA -0.417 54.335 54.840 -0.146 0.000 1.013 197 L CB -0.843 41.188 42.059 -0.046 0.000 1.318 197 L HN 0.632 nan 8.230 nan 0.000 0.435 198 T N -2.098 112.337 114.554 -0.198 0.000 2.816 198 T HA 0.157 4.507 4.350 -0.000 0.000 0.282 198 T C 1.152 175.787 174.700 -0.109 0.000 0.993 198 T CA -0.816 61.200 62.100 -0.140 0.000 0.994 198 T CB 1.798 70.570 68.868 -0.159 0.000 1.025 198 T HN 0.256 nan 8.240 nan 0.000 0.529 199 L N 2.046 123.229 121.223 -0.068 0.000 1.978 199 L HA 0.061 4.401 4.340 -0.000 0.000 0.218 199 L C -0.797 176.047 176.870 -0.045 0.000 1.075 199 L CA 1.986 56.803 54.840 -0.039 0.000 0.767 199 L CB -2.053 39.988 42.059 -0.030 0.000 0.890 199 L HN 0.567 nan 8.230 nan 0.000 0.434 200 P HA -0.217 nan 4.420 nan 0.000 0.216 200 P C 1.545 178.810 177.300 -0.059 0.000 1.157 200 P CA 1.978 65.044 63.100 -0.057 0.000 0.880 200 P CB -0.148 31.505 31.700 -0.077 0.000 0.791 201 R N -0.854 119.557 120.500 -0.149 0.000 2.092 201 R HA -0.056 4.284 4.340 -0.000 0.000 0.231 201 R C 2.169 178.482 176.300 0.021 0.000 1.119 201 R CA 1.151 57.161 56.100 -0.150 0.000 0.970 201 R CB -1.290 28.687 30.300 -0.539 0.000 0.864 201 R HN 0.140 nan 8.270 nan 0.000 0.440 202 V N 1.739 121.660 119.914 0.011 0.000 2.261 202 V HA -0.280 3.839 4.120 -0.000 0.000 0.246 202 V C 2.552 178.714 176.094 0.114 0.000 1.047 202 V CA 2.144 64.498 62.300 0.089 0.000 1.015 202 V CB -0.658 31.211 31.823 0.077 0.000 0.642 202 V HN 0.440 nan 8.190 nan 0.000 0.446 203 E N 0.386 120.628 120.200 0.068 0.000 2.048 203 E HA -0.387 3.962 4.350 -0.000 0.000 0.202 203 E C 2.291 178.937 176.600 0.078 0.000 1.021 203 E CA 2.401 58.836 56.400 0.057 0.000 0.825 203 E CB -0.311 29.403 29.700 0.023 0.000 0.756 203 E HN 0.697 nan 8.360 nan 0.000 0.454 204 Q N -0.056 119.797 119.800 0.088 0.000 2.181 204 Q HA -0.176 4.164 4.340 -0.000 0.000 0.205 204 Q C 1.998 178.099 176.000 0.168 0.000 0.980 204 Q CA 1.734 57.610 55.803 0.122 0.000 0.862 204 Q CB -0.210 28.622 28.738 0.156 0.000 0.905 204 Q HN 0.420 nan 8.270 nan 0.000 0.429 205 A N -0.560 122.381 122.820 0.201 0.000 1.929 205 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 205 A C 2.033 179.774 177.584 0.262 0.000 1.176 205 A CA 1.362 53.550 52.037 0.251 0.000 0.628 205 A CB -0.215 18.946 19.000 0.269 0.000 0.816 205 A HN 0.295 nan 8.150 nan 0.000 0.444 206 V N 0.245 120.292 119.914 0.222 0.000 2.426 206 V HA -0.142 3.978 4.120 -0.000 0.000 0.242 206 V C 1.857 177.997 176.094 0.077 0.000 1.036 206 V CA 1.550 63.971 62.300 0.201 0.000 1.044 206 V CB -1.272 30.630 31.823 0.131 0.000 0.688 206 V HN 0.546 nan 8.190 nan 0.000 0.462 207 N N 0.760 119.486 118.700 0.043 0.000 2.093 207 N HA -0.174 4.565 4.740 -0.000 0.000 0.186 207 N C 1.616 177.152 175.510 0.042 0.000 1.080 207 N CA 1.108 54.166 53.050 0.014 0.000 0.891 207 N CB -0.389 38.100 38.487 0.004 0.000 1.050 207 N HN 0.296 nan 8.380 nan 0.000 0.444 208 D N 0.993 121.418 120.400 0.042 0.000 2.347 208 D HA -0.190 4.450 4.640 -0.000 0.000 0.189 208 D C -0.013 176.311 176.300 0.040 0.000 1.020 208 D CA 1.259 55.282 54.000 0.037 0.000 0.875 208 D CB -0.445 40.395 40.800 0.067 0.000 0.928 208 D HN 0.381 nan 8.370 nan 0.000 0.454 209 A N -0.793 122.083 122.820 0.093 0.000 2.450 209 A HA 0.532 4.851 4.320 -0.000 0.000 0.255 209 A C 0.646 178.278 177.584 0.079 0.000 1.096 209 A CA 0.442 52.535 52.037 0.094 0.000 0.778 209 A CB 0.750 19.881 19.000 0.218 0.000 1.031 209 A HN 0.275 nan 8.150 nan 0.000 0.494 210 A N 2.524 125.302 122.820 -0.071 0.000 2.734 210 A HA 0.274 4.594 4.320 -0.000 0.000 0.279 210 A C 0.430 178.003 177.584 -0.017 0.000 1.386 210 A CA -0.181 51.836 52.037 -0.032 0.000 0.987 210 A CB -0.560 18.347 19.000 -0.154 0.000 1.041 210 A HN 0.801 nan 8.150 nan 0.000 0.569 211 H N -1.062 118.179 119.070 0.285 0.000 2.550 211 H HA 0.146 4.702 4.556 -0.000 0.000 0.304 211 H C -1.016 174.536 175.328 0.373 0.000 1.086 211 H CA -0.454 55.787 56.048 0.321 0.000 1.089 211 H CB -0.170 29.751 29.762 0.265 0.000 1.528 211 H HN 0.525 nan 8.280 nan 0.000 0.539 212 F N 1.922 122.014 119.950 0.237 0.000 2.329 212 F HA 0.143 4.670 4.527 -0.000 0.000 0.362 212 F C 1.257 177.061 175.800 0.006 0.000 1.113 212 F CA -0.478 57.528 58.000 0.011 0.000 1.212 212 F CB 0.425 39.318 39.000 -0.179 0.000 1.509 212 F HN -0.057 nan 8.300 nan 0.000 0.546 213 T N 4.641 119.246 114.554 0.086 0.000 2.624 213 T HA -0.219 4.130 4.350 -0.000 0.000 0.266 213 T C -0.656 174.120 174.700 0.128 0.000 1.050 213 T CA 2.224 64.447 62.100 0.205 0.000 1.163 213 T CB -1.264 67.664 68.868 0.100 0.000 0.861 213 T HN 0.458 nan 8.240 nan 0.000 0.443 214 P HA -0.142 nan 4.420 nan 0.000 0.217 214 P C 1.281 178.747 177.300 0.277 0.000 1.148 214 P CA 1.324 64.447 63.100 0.038 0.000 0.834 214 P CB -0.454 31.134 31.700 -0.187 0.000 0.783 215 F N -0.747 119.328 119.950 0.208 0.000 2.250 215 F HA -0.204 4.323 4.527 -0.000 0.000 0.301 215 F C 2.774 178.589 175.800 0.024 0.000 1.077 215 F CA 0.611 58.675 58.000 0.107 0.000 1.348 215 F CB -0.584 38.446 39.000 0.050 0.000 1.040 215 F HN 0.090 nan 8.300 nan 0.000 0.509 216 H N -1.947 117.315 119.070 0.320 0.000 2.395 216 H HA -0.181 4.375 4.556 -0.000 0.000 0.299 216 H C 1.833 177.290 175.328 0.214 0.000 1.070 216 H CA 1.631 57.803 56.048 0.207 0.000 1.356 216 H CB -0.600 29.259 29.762 0.162 0.000 1.401 216 H HN 0.459 nan 8.280 nan 0.000 0.524 217 W N 1.639 123.043 121.300 0.173 0.000 2.413 217 W HA -0.117 4.543 4.660 -0.000 0.000 0.315 217 W C 2.183 178.753 176.519 0.085 0.000 1.186 217 W CA 0.919 58.321 57.345 0.095 0.000 1.326 217 W CB -0.679 28.817 29.460 0.059 0.000 1.153 217 W HN -0.185 nan 8.180 nan 0.000 0.489 218 V N 1.409 121.350 119.914 0.045 0.000 2.546 218 V HA -0.334 3.786 4.120 -0.000 0.000 0.254 218 V C 1.810 177.827 176.094 -0.128 0.000 1.076 218 V CA 2.397 64.590 62.300 -0.178 0.000 1.087 218 V CB -1.091 30.791 31.823 0.098 0.000 0.674 218 V HN 0.152 nan 8.190 nan 0.000 0.470 219 D N 0.107 120.502 120.400 -0.009 0.000 2.084 219 D HA -0.077 4.563 4.640 -0.000 0.000 0.196 219 D C 2.214 178.482 176.300 -0.053 0.000 0.985 219 D CA 1.413 55.404 54.000 -0.016 0.000 0.826 219 D CB -0.250 40.577 40.800 0.045 0.000 0.978 219 D HN 0.370 nan 8.370 nan 0.000 0.456 220 A N 0.172 122.965 122.820 -0.045 0.000 1.978 220 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 220 A C 2.261 179.767 177.584 -0.130 0.000 1.170 220 A CA 1.006 53.007 52.037 -0.060 0.000 0.636 220 A CB -0.753 18.241 19.000 -0.009 0.000 0.810 220 A HN 0.296 nan 8.150 nan 0.000 0.448 221 L N -0.771 120.304 121.223 -0.247 0.000 1.994 221 L HA -0.199 4.140 4.340 -0.000 0.000 0.208 221 L C 2.623 179.400 176.870 -0.155 0.000 1.071 221 L CA 1.297 55.978 54.840 -0.263 0.000 0.745 221 L CB -0.876 40.928 42.059 -0.426 0.000 0.892 221 L HN 0.378 nan 8.230 nan 0.000 0.431 222 L N -0.543 120.600 121.223 -0.132 0.000 1.956 222 L HA -0.284 4.056 4.340 -0.000 0.000 0.216 222 L C 2.558 179.391 176.870 -0.062 0.000 1.073 222 L CA 1.623 56.414 54.840 -0.082 0.000 0.762 222 L CB -0.542 41.478 42.059 -0.065 0.000 0.889 222 L HN 0.314 nan 8.230 nan 0.000 0.433 223 M N 0.108 119.673 119.600 -0.058 0.000 2.706 223 M HA -0.043 4.437 4.480 -0.000 0.000 0.253 223 M C 1.079 177.351 176.300 -0.048 0.000 1.063 223 M CA 0.879 56.152 55.300 -0.045 0.000 1.067 223 M CB -0.825 31.753 32.600 -0.037 0.000 1.423 223 M HN 0.549 nan 8.290 nan 0.000 0.530 224 G N 2.349 111.113 108.800 -0.060 0.000 2.390 224 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.299 224 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.299 224 G C 0.213 175.081 174.900 -0.055 0.000 1.002 224 G CA 0.392 45.457 45.100 -0.059 0.000 0.979 224 G HN 0.599 nan 8.290 nan 0.000 0.513 225 K N 0.657 121.026 120.400 -0.051 0.000 2.535 225 K HA 0.376 4.696 4.320 -0.000 0.000 0.242 225 K C 1.942 178.531 176.600 -0.018 0.000 1.210 225 K CA 0.381 56.649 56.287 -0.033 0.000 1.178 225 K CB -0.279 32.207 32.500 -0.023 0.000 1.778 225 K HN 0.415 nan 8.250 nan 0.000 0.372 226 S N 2.656 118.340 115.700 -0.027 0.000 2.378 226 S HA -0.274 4.196 4.470 -0.000 0.000 0.221 226 S C 1.382 176.003 174.600 0.035 0.000 1.037 226 S CA 1.265 59.463 58.200 -0.003 0.000 1.069 226 S CB -0.247 62.928 63.200 -0.041 0.000 1.006 226 S HN 0.529 nan 8.310 nan 0.000 0.423 227 K N 2.804 123.215 120.400 0.019 0.000 1.975 227 K HA -0.101 4.219 4.320 -0.000 0.000 0.225 227 K C 2.372 179.016 176.600 0.073 0.000 1.050 227 K CA 1.747 58.059 56.287 0.042 0.000 0.992 227 K CB -0.684 31.832 32.500 0.026 0.000 0.738 227 K HN 0.445 nan 8.250 nan 0.000 0.446 228 R N 1.078 121.606 120.500 0.047 0.000 2.261 228 R HA -0.077 4.263 4.340 -0.000 0.000 0.236 228 R C 2.185 178.512 176.300 0.045 0.000 1.141 228 R CA 1.517 57.632 56.100 0.025 0.000 1.001 228 R CB -1.037 29.246 30.300 -0.028 0.000 0.866 228 R HN 0.357 nan 8.270 nan 0.000 0.468 229 A N 1.689 124.564 122.820 0.091 0.000 1.872 229 A HA -0.035 4.284 4.320 -0.000 0.000 0.214 229 A C 2.211 179.965 177.584 0.284 0.000 1.187 229 A CA 0.704 52.851 52.037 0.182 0.000 0.614 229 A CB -0.240 18.835 19.000 0.125 0.000 0.826 229 A HN 0.118 nan 8.150 nan 0.000 0.442 230 L N -0.287 121.063 121.223 0.211 0.000 2.046 230 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 230 L C 2.331 179.309 176.870 0.180 0.000 1.077 230 L CA 2.334 57.285 54.840 0.185 0.000 0.747 230 L CB -1.492 40.643 42.059 0.126 0.000 0.896 230 L HN 0.747 nan 8.230 nan 0.000 0.432 231 H N -0.300 118.803 119.070 0.055 0.000 2.265 231 H HA -0.231 4.325 4.556 -0.000 0.000 0.293 231 H C 2.357 177.694 175.328 0.015 0.000 1.089 231 H CA 2.281 58.343 56.048 0.025 0.000 1.244 231 H CB -0.083 29.692 29.762 0.023 0.000 1.355 231 H HN 0.264 nan 8.280 nan 0.000 0.485 232 I N 0.147 120.912 120.570 0.326 0.000 2.194 232 I HA -0.274 3.896 4.170 -0.000 0.000 0.246 232 I C 2.600 178.754 176.117 0.062 0.000 1.093 232 I CA 0.979 62.401 61.300 0.203 0.000 1.355 232 I CB -0.262 37.835 38.000 0.162 0.000 1.046 232 I HN 0.345 nan 8.210 nan 0.000 0.413 233 L N 0.381 121.603 121.223 -0.001 0.000 2.083 233 L HA -0.242 4.098 4.340 -0.000 0.000 0.209 233 L C 2.463 179.244 176.870 -0.148 0.000 1.083 233 L CA 1.837 56.529 54.840 -0.246 0.000 0.752 233 L CB -0.529 41.415 42.059 -0.191 0.000 0.899 233 L HN 0.162 nan 8.230 nan 0.000 0.433 234 Q N -0.516 119.257 119.800 -0.045 0.000 1.942 234 Q HA -0.216 4.124 4.340 -0.000 0.000 0.203 234 Q C 2.222 178.180 176.000 -0.070 0.000 0.987 234 Q CA 2.096 57.863 55.803 -0.060 0.000 0.844 234 Q CB -0.518 28.186 28.738 -0.057 0.000 0.911 234 Q HN 0.563 nan 8.270 nan 0.000 0.423 235 Q N 0.037 119.814 119.800 -0.039 0.000 2.096 235 Q HA -0.212 4.128 4.340 -0.000 0.000 0.208 235 Q C 2.111 178.077 176.000 -0.055 0.000 0.993 235 Q CA 1.401 57.182 55.803 -0.036 0.000 0.862 235 Q CB -0.518 28.241 28.738 0.034 0.000 0.915 235 Q HN 0.332 nan 8.270 nan 0.000 0.416 236 L N 0.582 121.761 121.223 -0.073 0.000 2.369 236 L HA -0.222 4.118 4.340 -0.000 0.000 0.220 236 L C 2.274 179.063 176.870 -0.136 0.000 1.119 236 L CA 1.454 56.219 54.840 -0.124 0.000 0.780 236 L CB -0.178 41.751 42.059 -0.216 0.000 0.906 236 L HN 0.308 nan 8.230 nan 0.000 0.442 237 R N -1.389 119.039 120.500 -0.120 0.000 2.535 237 R HA 0.168 4.507 4.340 -0.000 0.000 0.323 237 R C 0.681 176.929 176.300 -0.087 0.000 0.979 237 R CA -0.090 55.943 56.100 -0.112 0.000 1.120 237 R CB 0.098 30.326 30.300 -0.120 0.000 1.306 237 R HN 0.243 nan 8.270 nan 0.000 0.540 238 L N 0.976 122.152 121.223 -0.078 0.000 2.872 238 L HA 0.369 4.709 4.340 -0.000 0.000 0.245 238 L C 0.281 177.114 176.870 -0.061 0.000 1.211 238 L CA 0.173 54.973 54.840 -0.067 0.000 1.013 238 L CB 0.431 42.450 42.059 -0.067 0.000 1.326 238 L HN 0.324 nan 8.230 nan 0.000 0.525 239 E N -0.418 119.742 120.200 -0.067 0.000 2.603 239 E HA 0.187 4.537 4.350 -0.000 0.000 0.224 239 E C 1.178 177.731 176.600 -0.077 0.000 0.896 239 E CA 0.520 56.883 56.400 -0.063 0.000 1.224 239 E CB 1.337 31.005 29.700 -0.053 0.000 1.206 239 E HN 0.356 nan 8.360 nan 0.000 0.576 240 G N 2.256 111.005 108.800 -0.086 0.000 2.141 240 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.231 240 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.231 240 G C 0.258 175.093 174.900 -0.108 0.000 0.984 240 G CA 0.399 45.441 45.100 -0.097 0.000 0.660 240 G HN 0.204 nan 8.290 nan 0.000 0.525 241 S N 0.138 115.772 115.700 -0.110 0.000 2.531 241 S HA 0.398 4.868 4.470 -0.000 0.000 0.279 241 S C 0.495 175.010 174.600 -0.142 0.000 1.305 241 S CA 0.169 58.293 58.200 -0.126 0.000 1.058 241 S CB 0.854 63.969 63.200 -0.142 0.000 0.899 241 S HN 0.496 nan 8.310 nan 0.000 0.493 242 E N 5.942 126.057 120.200 -0.141 0.000 2.259 242 E HA 0.216 4.566 4.350 -0.000 0.000 0.281 242 E C -1.335 175.171 176.600 -0.157 0.000 1.037 242 E CA -2.056 54.263 56.400 -0.135 0.000 0.854 242 E CB 0.822 30.449 29.700 -0.122 0.000 1.051 242 E HN 0.420 nan 8.360 nan 0.000 0.409 243 P HA -0.183 nan 4.420 nan 0.000 0.217 243 P C 1.165 178.392 177.300 -0.123 0.000 1.148 243 P CA 0.875 63.882 63.100 -0.156 0.000 0.828 243 P CB 0.068 31.691 31.700 -0.129 0.000 0.783 244 V N 0.188 120.039 119.914 -0.105 0.000 3.244 244 V HA -0.185 3.935 4.120 -0.000 0.000 0.273 244 V C 2.384 178.409 176.094 -0.115 0.000 1.180 244 V CA 1.128 63.374 62.300 -0.090 0.000 1.182 244 V CB -1.204 30.564 31.823 -0.092 0.000 0.796 244 V HN 0.169 nan 8.190 nan 0.000 0.543 245 I N -0.684 119.799 120.570 -0.146 0.000 2.947 245 I HA 0.045 4.215 4.170 -0.000 0.000 0.263 245 I C 2.041 178.101 176.117 -0.095 0.000 1.130 245 I CA 1.097 62.298 61.300 -0.165 0.000 1.448 245 I CB 0.092 37.941 38.000 -0.252 0.000 1.222 245 I HN 0.206 nan 8.210 nan 0.000 0.453 246 L N 0.846 122.003 121.223 -0.110 0.000 2.081 246 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 246 L C 2.623 179.610 176.870 0.195 0.000 1.080 246 L CA 1.316 56.158 54.840 0.003 0.000 0.754 246 L CB -0.776 41.142 42.059 -0.234 0.000 0.893 246 L HN 0.266 nan 8.230 nan 0.000 0.433 247 L N -0.746 120.544 121.223 0.113 0.000 1.948 247 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 247 L C 2.869 179.808 176.870 0.115 0.000 1.074 247 L CA 1.254 56.178 54.840 0.139 0.000 0.753 247 L CB -0.716 41.390 42.059 0.079 0.000 0.888 247 L HN 0.207 nan 8.230 nan 0.000 0.432 248 R N -0.217 120.328 120.500 0.075 0.000 2.140 248 R HA -0.251 4.089 4.340 -0.000 0.000 0.250 248 R C 2.358 178.728 176.300 0.115 0.000 1.150 248 R CA 2.377 58.527 56.100 0.084 0.000 0.966 248 R CB -0.863 29.480 30.300 0.071 0.000 0.869 248 R HN 0.620 nan 8.270 nan 0.000 0.445 249 T N -0.190 114.450 114.554 0.144 0.000 2.698 249 T HA -0.135 4.215 4.350 -0.000 0.000 0.260 249 T C 1.942 176.753 174.700 0.185 0.000 1.044 249 T CA 1.173 63.393 62.100 0.200 0.000 1.149 249 T CB -0.349 68.660 68.868 0.236 0.000 0.864 249 T HN 0.179 nan 8.240 nan 0.000 0.419 250 L N 1.387 122.717 121.223 0.177 0.000 2.042 250 L HA -0.009 4.331 4.340 -0.000 0.000 0.210 250 L C 2.649 179.553 176.870 0.057 0.000 1.076 250 L CA 2.004 56.901 54.840 0.095 0.000 0.749 250 L CB -1.164 40.930 42.059 0.059 0.000 0.893 250 L HN 0.398 nan 8.230 nan 0.000 0.432 251 Q N -0.319 119.526 119.800 0.075 0.000 2.576 251 Q HA -0.184 4.156 4.340 -0.000 0.000 0.218 251 Q C 1.632 177.652 176.000 0.034 0.000 0.983 251 Q CA 1.010 56.843 55.803 0.050 0.000 0.920 251 Q CB 0.106 28.880 28.738 0.059 0.000 0.973 251 Q HN 0.612 nan 8.270 nan 0.000 0.528 252 R N -1.176 119.347 120.500 0.037 0.000 2.191 252 R HA 0.084 4.424 4.340 -0.000 0.000 0.187 252 R C 1.997 178.283 176.300 -0.024 0.000 1.078 252 R CA -0.106 56.001 56.100 0.011 0.000 1.139 252 R CB -0.011 30.311 30.300 0.035 0.000 1.120 252 R HN 0.066 nan 8.270 nan 0.000 0.536 253 E N 1.363 121.560 120.200 -0.005 0.000 2.086 253 E HA -0.253 4.097 4.350 -0.000 0.000 0.205 253 E C 1.952 178.515 176.600 -0.061 0.000 1.027 253 E CA 1.413 57.787 56.400 -0.044 0.000 0.830 253 E CB -0.225 29.463 29.700 -0.019 0.000 0.751 253 E HN 0.044 nan 8.360 nan 0.000 0.456 254 L N 0.978 122.176 121.223 -0.042 0.000 1.989 254 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 254 L C 2.625 179.469 176.870 -0.043 0.000 1.071 254 L CA 1.402 56.215 54.840 -0.043 0.000 0.749 254 L CB -0.789 41.251 42.059 -0.031 0.000 0.890 254 L HN 0.181 nan 8.230 nan 0.000 0.431 255 L N -1.513 119.686 121.223 -0.038 0.000 2.081 255 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 255 L C 2.433 179.260 176.870 -0.072 0.000 1.080 255 L CA 1.447 56.261 54.840 -0.043 0.000 0.754 255 L CB -0.194 41.845 42.059 -0.034 0.000 0.893 255 L HN 0.356 nan 8.230 nan 0.000 0.433 256 L N -0.280 120.878 121.223 -0.109 0.000 2.027 256 L HA -0.216 4.124 4.340 -0.000 0.000 0.206 256 L C 2.270 179.074 176.870 -0.110 0.000 1.074 256 L CA 1.692 56.432 54.840 -0.168 0.000 0.745 256 L CB -0.435 41.482 42.059 -0.237 0.000 0.898 256 L HN 0.206 nan 8.230 nan 0.000 0.433 257 L N -1.400 119.774 121.223 -0.081 0.000 2.263 257 L HA -0.226 4.113 4.340 -0.000 0.000 0.216 257 L C 2.317 179.170 176.870 -0.029 0.000 1.111 257 L CA 0.751 55.564 54.840 -0.046 0.000 0.773 257 L CB -0.491 41.546 42.059 -0.037 0.000 0.906 257 L HN 0.212 nan 8.230 nan 0.000 0.439 258 V N -0.151 119.742 119.914 -0.035 0.000 2.346 258 V HA -0.188 3.932 4.120 -0.000 0.000 0.244 258 V C 2.143 178.223 176.094 -0.024 0.000 1.037 258 V CA 1.445 63.731 62.300 -0.023 0.000 1.029 258 V CB -0.408 31.402 31.823 -0.021 0.000 0.663 258 V HN 0.516 nan 8.190 nan 0.000 0.454 259 N N 0.589 119.267 118.700 -0.036 0.000 2.120 259 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 259 N C 1.837 177.334 175.510 -0.022 0.000 1.024 259 N CA 1.454 54.486 53.050 -0.030 0.000 0.852 259 N CB -0.438 38.035 38.487 -0.023 0.000 1.003 259 N HN 0.378 nan 8.380 nan 0.000 0.424 260 L N 0.765 121.979 121.223 -0.016 0.000 1.994 260 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 260 L C 2.507 179.393 176.870 0.026 0.000 1.071 260 L CA 1.174 56.023 54.840 0.014 0.000 0.745 260 L CB -0.534 41.534 42.059 0.014 0.000 0.892 260 L HN 0.076 nan 8.230 nan 0.000 0.431 261 K N 0.531 120.942 120.400 0.017 0.000 2.044 261 K HA -0.191 4.129 4.320 -0.000 0.000 0.210 261 K C 2.133 178.745 176.600 0.020 0.000 1.049 261 K CA 1.310 57.611 56.287 0.023 0.000 0.927 261 K CB -0.243 32.265 32.500 0.014 0.000 0.713 261 K HN -0.085 nan 8.250 nan 0.000 0.443 262 R N 1.034 121.535 120.500 0.001 0.000 2.395 262 R HA -0.033 4.307 4.340 -0.000 0.000 0.203 262 R C -0.116 176.177 176.300 -0.012 0.000 1.076 262 R CA 0.819 56.915 56.100 -0.006 0.000 1.059 262 R CB -0.153 30.129 30.300 -0.029 0.000 0.860 262 R HN 0.453 nan 8.270 nan 0.000 0.476 263 Q N -1.342 118.464 119.800 0.010 0.000 2.706 263 Q HA 0.067 4.407 4.340 -0.000 0.000 0.335 263 Q C 0.660 176.719 176.000 0.098 0.000 0.796 263 Q CA -0.054 55.783 55.803 0.056 0.000 1.046 263 Q CB 1.285 29.990 28.738 -0.055 0.000 1.448 263 Q HN 0.174 nan 8.270 nan 0.000 0.385 264 S N -0.669 115.083 115.700 0.086 0.000 2.383 264 S HA -0.038 4.431 4.470 -0.000 0.000 0.227 264 S C 1.533 176.181 174.600 0.080 0.000 1.026 264 S CA 0.985 59.231 58.200 0.077 0.000 0.981 264 S CB 0.170 63.404 63.200 0.057 0.000 0.818 264 S HN 0.380 nan 8.310 nan 0.000 0.472 265 A N -0.307 122.567 122.820 0.091 0.000 2.545 265 A HA 0.338 4.657 4.320 -0.000 0.000 0.263 265 A C 1.551 179.190 177.584 0.092 0.000 1.202 265 A CA -0.075 52.006 52.037 0.073 0.000 0.959 265 A CB -0.485 18.542 19.000 0.045 0.000 1.124 265 A HN 0.574 nan 8.150 nan 0.000 0.543 266 H N 0.809 119.894 119.070 0.024 0.000 2.436 266 H HA 0.082 4.638 4.556 -0.000 0.000 0.294 266 H C -0.756 174.585 175.328 0.021 0.000 1.048 266 H CA 2.133 58.193 56.048 0.021 0.000 1.353 266 H CB 0.516 30.292 29.762 0.023 0.000 1.414 266 H HN 0.268 nan 8.280 nan 0.000 0.536 267 T N 2.976 117.660 114.554 0.216 0.000 4.128 267 T HA 0.209 4.559 4.350 -0.000 0.000 0.376 267 T C -2.965 171.807 174.700 0.120 0.000 1.109 267 T CA -0.897 61.290 62.100 0.145 0.000 1.087 267 T CB 3.061 72.026 68.868 0.163 0.000 1.190 267 T HN 0.161 nan 8.240 nan 0.000 0.473 268 P HA 0.497 nan 4.420 nan 0.000 0.288 268 P C -0.206 177.149 177.300 0.092 0.000 1.297 268 P CA -0.993 62.159 63.100 0.087 0.000 0.864 268 P CB 1.282 33.017 31.700 0.058 0.000 1.237 269 L N 1.865 123.133 121.223 0.076 0.000 2.776 269 L HA -0.143 4.197 4.340 -0.000 0.000 0.283 269 L C 1.424 178.308 176.870 0.024 0.000 1.194 269 L CA 0.048 54.909 54.840 0.034 0.000 0.947 269 L CB 0.203 42.227 42.059 -0.058 0.000 1.255 269 L HN 0.366 nan 8.230 nan 0.000 0.481 270 R N 3.327 123.853 120.500 0.043 0.000 2.372 270 R HA -0.282 4.058 4.340 -0.000 0.000 0.254 270 R C 1.859 178.209 176.300 0.084 0.000 1.202 270 R CA 1.376 57.523 56.100 0.078 0.000 1.042 270 R CB -0.920 29.379 30.300 -0.002 0.000 0.863 270 R HN 0.828 nan 8.270 nan 0.000 0.488 271 A N 1.089 123.956 122.820 0.079 0.000 1.835 271 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 271 A C 2.018 179.651 177.584 0.082 0.000 1.199 271 A CA 1.329 53.402 52.037 0.061 0.000 0.615 271 A CB -0.430 18.603 19.000 0.055 0.000 0.838 271 A HN 0.263 nan 8.150 nan 0.000 0.444 272 L N -2.415 118.884 121.223 0.126 0.000 2.446 272 L HA 0.270 4.610 4.340 -0.000 0.000 0.219 272 L C 1.853 178.810 176.870 0.144 0.000 1.116 272 L CA 0.893 55.797 54.840 0.108 0.000 0.844 272 L CB -0.531 41.590 42.059 0.104 0.000 0.970 272 L HN 0.363 nan 8.230 nan 0.000 0.457 273 F N 0.130 120.119 119.950 0.066 0.000 2.234 273 F HA -0.121 4.405 4.527 -0.000 0.000 0.299 273 F C 1.464 177.327 175.800 0.106 0.000 1.087 273 F CA 1.185 59.259 58.000 0.123 0.000 1.340 273 F CB 0.064 39.173 39.000 0.182 0.000 1.031 273 F HN 0.148 nan 8.300 nan 0.000 0.500 274 D N -0.048 120.454 120.400 0.171 0.000 2.538 274 D HA 0.028 4.668 4.640 -0.000 0.000 0.234 274 D C 1.308 177.601 176.300 -0.011 0.000 1.191 274 D CA 0.259 54.267 54.000 0.013 0.000 0.828 274 D CB 0.238 40.981 40.800 -0.095 0.000 0.981 274 D HN 0.267 nan 8.370 nan 0.000 0.490 275 K N -0.603 119.796 120.400 -0.002 0.000 2.524 275 K HA 0.077 4.397 4.320 -0.000 0.000 0.210 275 K C 0.631 177.175 176.600 -0.093 0.000 1.340 275 K CA 0.123 56.370 56.287 -0.066 0.000 0.880 275 K CB 0.048 32.495 32.500 -0.088 0.000 1.616 275 K HN 0.130 nan 8.250 nan 0.000 0.457 276 H N 3.110 122.136 119.070 -0.073 0.000 2.878 276 H HA 0.193 4.748 4.556 -0.000 0.000 0.290 276 H C 0.847 176.118 175.328 -0.096 0.000 1.065 276 H CA 0.342 56.334 56.048 -0.092 0.000 1.477 276 H CB 0.727 30.413 29.762 -0.126 0.000 1.484 276 H HN 0.081 nan 8.280 nan 0.000 0.504 277 R N 2.421 122.971 120.500 0.083 0.000 2.417 277 R HA -0.110 4.230 4.340 -0.000 0.000 0.220 277 R C 1.907 178.211 176.300 0.006 0.000 1.128 277 R CA 0.812 56.938 56.100 0.043 0.000 1.048 277 R CB -0.237 30.082 30.300 0.032 0.000 0.835 277 R HN 0.468 nan 8.270 nan 0.000 0.483 278 V N -1.500 118.380 119.914 -0.057 0.000 3.025 278 V HA -0.209 3.911 4.120 -0.000 0.000 0.269 278 V C 1.022 177.076 176.094 -0.067 0.000 1.159 278 V CA 0.918 63.147 62.300 -0.119 0.000 1.171 278 V CB -0.901 30.778 31.823 -0.240 0.000 0.762 278 V HN 0.357 nan 8.190 nan 0.000 0.530 283 R N 0.846 121.313 120.500 -0.054 0.000 2.261 283 R HA -0.259 4.080 4.340 -0.000 0.000 0.241 283 R C 2.058 178.293 176.300 -0.110 0.000 1.113 283 R CA 2.325 58.347 56.100 -0.130 0.000 0.908 283 R CB -1.130 28.970 30.300 -0.334 0.000 0.938 283 R HN 0.351 nan 8.270 nan 0.000 0.427 284 G N 0.239 108.966 108.800 -0.121 0.000 2.517 284 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.222 284 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.222 284 G C 1.342 176.218 174.900 -0.041 0.000 1.109 284 G CA 1.288 46.338 45.100 -0.083 0.000 0.746 284 G HN 0.217 nan 8.290 nan 0.000 0.576 285 M N -0.461 119.129 119.600 -0.018 0.000 2.094 285 M HA 0.162 4.642 4.480 -0.000 0.000 0.256 285 M C 2.729 179.053 176.300 0.041 0.000 1.096 285 M CA 1.041 56.339 55.300 -0.004 0.000 1.133 285 M CB -0.230 32.356 32.600 -0.023 0.000 1.284 285 M HN 0.054 nan 8.290 nan 0.000 0.424 286 M N -0.012 119.659 119.600 0.118 0.000 2.260 286 M HA -0.137 4.343 4.480 -0.000 0.000 0.261 286 M C 2.101 178.524 176.300 0.205 0.000 1.066 286 M CA 1.741 57.149 55.300 0.179 0.000 1.082 286 M CB -1.443 31.327 32.600 0.282 0.000 1.388 286 M HN 0.526 nan 8.290 nan 0.000 0.419 287 G N -0.431 108.455 108.800 0.144 0.000 2.448 287 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 287 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 287 G C 1.445 176.347 174.900 0.002 0.000 1.135 287 G CA 0.878 45.984 45.100 0.009 0.000 0.784 287 G HN 0.470 nan 8.290 nan 0.000 0.543 288 E N 0.807 121.008 120.200 0.003 0.000 2.086 288 E HA 0.240 4.590 4.350 -0.000 0.000 0.190 288 E C 2.550 179.150 176.600 -0.001 0.000 0.975 288 E CA 1.129 57.524 56.400 -0.009 0.000 0.813 288 E CB -0.394 29.295 29.700 -0.019 0.000 0.768 288 E HN 0.209 nan 8.360 nan 0.000 0.457 289 A N 1.429 124.253 122.820 0.007 0.000 1.830 289 A HA -0.188 4.132 4.320 -0.000 0.000 0.214 289 A C 2.261 179.852 177.584 0.012 0.000 1.218 289 A CA 1.808 53.846 52.037 0.001 0.000 0.628 289 A CB -1.344 17.654 19.000 -0.002 0.000 0.860 289 A HN 0.343 nan 8.150 nan 0.000 0.454 290 L N -0.436 120.806 121.223 0.032 0.000 2.123 290 L HA -0.330 4.009 4.340 -0.000 0.000 0.217 290 L C 2.491 179.378 176.870 0.027 0.000 1.081 290 L CA 1.955 56.817 54.840 0.037 0.000 0.772 290 L CB -0.879 41.221 42.059 0.069 0.000 0.890 290 L HN 0.663 nan 8.230 nan 0.000 0.437 291 N N 0.306 119.020 118.700 0.023 0.000 2.030 291 N HA -0.223 4.517 4.740 -0.000 0.000 0.194 291 N C 1.860 177.375 175.510 0.007 0.000 1.074 291 N CA 1.432 54.489 53.050 0.011 0.000 0.860 291 N CB -0.148 38.340 38.487 0.001 0.000 1.055 291 N HN -0.072 nan 8.380 nan 0.000 0.429 292 R N 0.124 120.625 120.500 0.002 0.000 2.159 292 R HA 0.107 4.446 4.340 -0.000 0.000 0.237 292 R C 0.025 176.327 176.300 0.004 0.000 1.131 292 R CA 0.580 56.681 56.100 0.001 0.000 0.982 292 R CB -0.593 29.704 30.300 -0.005 0.000 0.868 292 R HN 0.363 nan 8.270 nan 0.000 0.453 293 L N 0.265 121.490 121.223 0.003 0.000 2.322 293 L HA 0.359 4.699 4.340 -0.000 0.000 0.279 293 L C -0.475 176.400 176.870 0.008 0.000 1.036 293 L CA -0.170 54.672 54.840 0.003 0.000 0.807 293 L CB 1.821 43.878 42.059 -0.004 0.000 1.226 293 L HN 0.192 nan 8.230 nan 0.000 0.433 294 S N 2.048 117.753 115.700 0.008 0.000 2.690 294 S HA 0.227 4.697 4.470 -0.000 0.000 0.285 294 S C 0.646 175.251 174.600 0.008 0.000 1.135 294 S CA -0.538 57.669 58.200 0.010 0.000 1.020 294 S CB 1.437 64.644 63.200 0.011 0.000 1.159 294 S HN 0.755 nan 8.310 nan 0.000 0.534 295 Q N -0.432 119.374 119.800 0.010 0.000 2.396 295 Q HA 0.072 4.412 4.340 -0.000 0.000 0.209 295 Q C 1.046 177.050 176.000 0.007 0.000 0.906 295 Q CA 0.806 56.614 55.803 0.008 0.000 0.927 295 Q CB -0.613 28.131 28.738 0.010 0.000 1.069 295 Q HN 0.547 nan 8.270 nan 0.000 0.523 296 T N 1.116 115.675 114.554 0.008 0.000 2.857 296 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 296 T C 1.616 176.321 174.700 0.007 0.000 1.048 296 T CA 1.394 63.499 62.100 0.008 0.000 1.139 296 T CB -0.000 68.873 68.868 0.008 0.000 0.874 296 T HN 0.348 nan 8.240 nan 0.000 0.455 297 Q N 0.300 120.105 119.800 0.008 0.000 2.062 297 Q HA 0.150 4.490 4.340 -0.000 0.000 0.196 297 Q C 2.388 178.391 176.000 0.004 0.000 0.967 297 Q CA 0.770 56.578 55.803 0.008 0.000 0.832 297 Q CB -0.296 28.447 28.738 0.009 0.000 0.899 297 Q HN 0.400 nan 8.270 nan 0.000 0.442 298 L N 0.916 122.140 121.223 0.001 0.000 1.997 298 L HA -0.306 4.034 4.340 -0.000 0.000 0.216 298 L C 2.716 179.585 176.870 -0.001 0.000 1.074 298 L CA 2.034 56.872 54.840 -0.003 0.000 0.763 298 L CB -0.544 41.513 42.059 -0.004 0.000 0.890 298 L HN 0.317 nan 8.230 nan 0.000 0.434 299 R N -0.701 119.800 120.500 0.002 0.000 2.096 299 R HA -0.185 4.155 4.340 -0.000 0.000 0.235 299 R C 2.122 178.426 176.300 0.006 0.000 1.127 299 R CA 1.102 57.204 56.100 0.004 0.000 0.968 299 R CB -0.492 29.811 30.300 0.005 0.000 0.861 299 R HN 0.343 nan 8.270 nan 0.000 0.440 300 Q N 1.008 120.813 119.800 0.007 0.000 2.061 300 Q HA -0.114 4.226 4.340 -0.000 0.000 0.204 300 Q C 2.375 178.382 176.000 0.012 0.000 0.984 300 Q CA 2.146 57.955 55.803 0.010 0.000 0.846 300 Q CB -0.492 28.253 28.738 0.010 0.000 0.902 300 Q HN 0.552 nan 8.270 nan 0.000 0.421 301 A N 0.303 123.129 122.820 0.009 0.000 1.908 301 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 301 A C 2.420 180.011 177.584 0.012 0.000 1.181 301 A CA 1.778 53.820 52.037 0.009 0.000 0.627 301 A CB -0.656 18.341 19.000 -0.005 0.000 0.818 301 A HN 0.230 nan 8.150 nan 0.000 0.445 302 V N -0.476 119.443 119.914 0.008 0.000 2.548 302 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 302 V C 2.587 178.690 176.094 0.016 0.000 1.055 302 V CA 2.045 64.351 62.300 0.010 0.000 1.065 302 V CB -0.801 31.025 31.823 0.005 0.000 0.681 302 V HN 0.645 nan 8.190 nan 0.000 0.462 303 Q N -0.515 119.293 119.800 0.014 0.000 2.046 303 Q HA -0.153 4.187 4.340 -0.000 0.000 0.200 303 Q C 2.337 178.349 176.000 0.019 0.000 0.975 303 Q CA 1.582 57.395 55.803 0.015 0.000 0.836 303 Q CB -0.087 28.659 28.738 0.013 0.000 0.896 303 Q HN 0.576 nan 8.270 nan 0.000 0.428 304 L N 0.471 121.707 121.223 0.022 0.000 1.948 304 L HA -0.236 4.103 4.340 -0.000 0.000 0.212 304 L C 2.475 179.366 176.870 0.035 0.000 1.074 304 L CA 1.354 56.211 54.840 0.028 0.000 0.753 304 L CB -0.538 41.540 42.059 0.032 0.000 0.888 304 L HN 0.387 nan 8.230 nan 0.000 0.432 305 L N -0.674 120.575 121.223 0.043 0.000 1.997 305 L HA -0.319 4.020 4.340 -0.000 0.000 0.216 305 L C 2.450 179.347 176.870 0.044 0.000 1.074 305 L CA 2.304 57.177 54.840 0.056 0.000 0.763 305 L CB -0.518 41.578 42.059 0.061 0.000 0.890 305 L HN 0.362 nan 8.230 nan 0.000 0.434 306 T N -0.430 114.145 114.554 0.035 0.000 2.653 306 T HA -0.323 4.027 4.350 -0.000 0.000 0.268 306 T C 1.954 176.671 174.700 0.029 0.000 1.035 306 T CA 2.119 64.237 62.100 0.030 0.000 1.154 306 T CB -0.309 68.574 68.868 0.024 0.000 0.862 306 T HN 0.382 nan 8.240 nan 0.000 0.441 307 R N -0.006 120.509 120.500 0.025 0.000 2.062 307 R HA -0.075 4.264 4.340 -0.000 0.000 0.229 307 R C 2.635 178.948 176.300 0.021 0.000 1.128 307 R CA 1.572 57.684 56.100 0.021 0.000 0.960 307 R CB -0.568 29.741 30.300 0.016 0.000 0.855 307 R HN 0.274 nan 8.270 nan 0.000 0.432 308 T N 1.273 115.842 114.554 0.026 0.000 2.760 308 T HA -0.198 4.152 4.350 -0.000 0.000 0.269 308 T C 1.077 175.791 174.700 0.023 0.000 1.047 308 T CA 1.963 64.077 62.100 0.025 0.000 1.139 308 T CB -0.192 68.698 68.868 0.037 0.000 0.855 308 T HN 0.600 nan 8.240 nan 0.000 0.471 309 E N 0.525 120.742 120.200 0.029 0.000 2.403 309 E HA 0.188 4.538 4.350 -0.000 0.000 0.188 309 E C 1.237 177.856 176.600 0.032 0.000 1.056 309 E CA 0.130 56.547 56.400 0.028 0.000 0.892 309 E CB -0.149 29.571 29.700 0.032 0.000 1.049 309 E HN 0.437 nan 8.360 nan 0.000 0.465 310 L N 0.036 121.278 121.223 0.031 0.000 2.840 310 L HA 0.114 4.454 4.340 -0.000 0.000 0.249 310 L C 2.326 179.217 176.870 0.035 0.000 1.119 310 L CA 0.699 55.561 54.840 0.037 0.000 0.930 310 L CB 0.276 42.353 42.059 0.030 0.000 1.295 310 L HN 0.241 nan 8.230 nan 0.000 0.534 311 T N -0.311 114.255 114.554 0.019 0.000 2.668 311 T HA -0.139 4.210 4.350 -0.000 0.000 0.258 311 T C 1.806 176.515 174.700 0.014 0.000 1.051 311 T CA 1.071 63.169 62.100 -0.004 0.000 1.155 311 T CB -0.764 68.095 68.868 -0.016 0.000 0.864 311 T HN 0.320 nan 8.240 nan 0.000 0.413 312 L N -0.539 120.701 121.223 0.028 0.000 2.556 312 L HA 0.059 4.399 4.340 -0.000 0.000 0.230 312 L C 1.869 178.815 176.870 0.126 0.000 1.163 312 L CA 1.519 56.392 54.840 0.055 0.000 0.819 312 L CB -0.755 41.320 42.059 0.027 0.000 0.939 312 L HN 0.293 nan 8.230 nan 0.000 0.452 313 K N -0.210 120.278 120.400 0.147 0.000 2.387 313 K HA 0.163 4.482 4.320 -0.000 0.000 0.197 313 K C 0.913 177.752 176.600 0.397 0.000 1.127 313 K CA 0.201 56.608 56.287 0.200 0.000 0.950 313 K CB 0.489 33.051 32.500 0.103 0.000 1.017 313 K HN 0.366 nan 8.250 nan 0.000 0.519 314 Q N 0.450 120.410 119.800 0.266 0.000 2.115 314 Q HA 0.118 4.457 4.340 -0.000 0.000 0.249 314 Q C -0.867 175.011 176.000 -0.203 0.000 0.830 314 Q CA 0.087 56.024 55.803 0.224 0.000 1.104 314 Q CB 1.082 29.895 28.738 0.125 0.000 1.207 314 Q HN 0.141 nan 8.270 nan 0.000 0.464 315 D N -0.411 119.747 120.400 -0.403 0.000 2.742 315 D HA 0.006 4.646 4.640 -0.000 0.000 0.302 315 D C -0.367 175.678 176.300 -0.425 0.000 1.588 315 D CA -0.139 53.574 54.000 -0.479 0.000 0.873 315 D CB 0.154 40.838 40.800 -0.194 0.000 1.418 315 D HN 0.199 nan 8.370 nan 0.000 0.420 316 Y N 0.744 121.040 120.300 -0.006 0.000 3.103 316 Y HA 0.179 4.729 4.550 -0.000 0.000 0.349 316 Y C 1.860 177.755 175.900 -0.009 0.000 1.277 316 Y CA 0.878 58.973 58.100 -0.009 0.000 1.493 316 Y CB -0.146 38.309 38.460 -0.007 0.000 1.290 316 Y HN 0.121 nan 8.280 nan 0.000 0.651 317 G N 0.660 109.541 108.800 0.136 0.000 3.079 317 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.214 317 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.214 317 G C -0.146 174.765 174.900 0.019 0.000 1.335 317 G CA 0.400 45.540 45.100 0.068 0.000 0.822 317 G HN 0.943 nan 8.290 nan 0.000 0.545 323 E N 0.723 120.931 120.200 0.015 0.000 2.445 323 E HA 0.101 4.451 4.350 -0.000 0.000 0.204 323 E C 0.805 177.437 176.600 0.053 0.000 1.194 323 E CA 0.555 56.972 56.400 0.029 0.000 0.950 323 E CB -0.114 29.598 29.700 0.019 0.000 0.976 323 E HN 0.714 nan 8.360 nan 0.000 0.519 324 L N -1.033 120.226 121.223 0.061 0.000 2.854 324 L HA 0.071 4.411 4.340 -0.000 0.000 0.249 324 L C 1.425 178.404 176.870 0.181 0.000 1.091 324 L CA 0.103 55.014 54.840 0.118 0.000 0.935 324 L CB 0.428 42.494 42.059 0.012 0.000 1.367 324 L HN -0.105 nan 8.230 nan 0.000 0.524 325 E N 0.652 120.920 120.200 0.114 0.000 2.285 325 E HA -0.028 4.322 4.350 -0.000 0.000 0.194 325 E C 1.979 178.650 176.600 0.117 0.000 0.997 325 E CA 0.917 57.393 56.400 0.126 0.000 0.845 325 E CB -0.186 29.561 29.700 0.078 0.000 0.782 325 E HN 0.384 nan 8.360 nan 0.000 0.491 326 G N 1.099 109.958 108.800 0.097 0.000 2.575 326 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.215 326 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.215 326 G C 1.490 176.446 174.900 0.092 0.000 1.262 326 G CA 0.724 45.872 45.100 0.080 0.000 0.807 326 G HN 0.177 nan 8.290 nan 0.000 0.567 327 L N 0.636 121.926 121.223 0.111 0.000 2.010 327 L HA -0.223 4.117 4.340 -0.000 0.000 0.219 327 L C 3.272 180.191 176.870 0.080 0.000 1.077 327 L CA 1.713 56.612 54.840 0.099 0.000 0.773 327 L CB -0.700 41.448 42.059 0.147 0.000 0.892 327 L HN 0.247 nan 8.230 nan 0.000 0.436 328 S N 0.265 116.062 115.700 0.161 0.000 2.414 328 S HA -0.236 4.234 4.470 -0.000 0.000 0.225 328 S C 1.894 176.532 174.600 0.065 0.000 1.041 328 S CA 1.662 59.940 58.200 0.130 0.000 1.114 328 S CB -0.662 62.701 63.200 0.272 0.000 1.064 328 S HN 0.306 nan 8.310 nan 0.000 0.420 329 L N 1.300 122.577 121.223 0.090 0.000 2.127 329 L HA -0.117 4.223 4.340 -0.000 0.000 0.211 329 L C 2.513 179.433 176.870 0.083 0.000 1.089 329 L CA 0.601 55.492 54.840 0.086 0.000 0.757 329 L CB -0.636 41.491 42.059 0.114 0.000 0.899 329 L HN 0.290 nan 8.230 nan 0.000 0.434 330 L N 0.066 121.329 121.223 0.067 0.000 1.970 330 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 330 L C 2.460 179.349 176.870 0.031 0.000 1.071 330 L CA 1.955 56.825 54.840 0.051 0.000 0.751 330 L CB -0.805 41.279 42.059 0.040 0.000 0.889 330 L HN 0.228 nan 8.230 nan 0.000 0.432 331 L N -0.440 120.783 121.223 -0.001 0.000 2.351 331 L HA -0.220 4.120 4.340 -0.000 0.000 0.220 331 L C 1.939 178.798 176.870 -0.018 0.000 1.127 331 L CA 0.666 55.489 54.840 -0.028 0.000 0.786 331 L CB -1.606 40.403 42.059 -0.083 0.000 0.914 331 L HN 0.456 nan 8.230 nan 0.000 0.443 332 C N -2.867 116.433 119.300 -0.000 0.000 2.033 332 C HA 0.369 4.829 4.460 -0.000 0.000 0.096 332 C C 1.433 176.460 174.990 0.062 0.000 2.772 332 C CA -1.165 57.849 59.018 -0.007 0.000 1.919 332 C CB -0.212 27.495 27.740 -0.054 0.000 2.721 332 C HN 0.429 nan 8.230 nan 0.000 0.300 333 H N 0.000 119.070 119.070 -0.000 0.000 2.539 333 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 333 H CA 0.000 56.049 56.048 0.002 0.000 1.023 333 H CB 0.000 29.766 29.762 0.006 0.000 1.292 333 H HN 0.000 nan 8.280 nan 0.000 0.496